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CAS 1312013-29-8 “2’/3′-O-Acetyl ADP Ribose(A Mixture of 2’/3′-O-Acetyl ADP Ribose)” molecular structure lightbox
CAS RN: 1312013-29-8

“2’/3′-O-Acetyl ADP Ribose(A Mixture of 2’/3′-O-Acetyl ADP Ribose)”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 2.5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1312013-29-8
  • Purity/Analytical Methods: >99.0%
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1312013-29-8 / tetrasodium;[[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[(2R,3R,4R)-4-acetyloxy-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Standard CAS: 1312013-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312013-29-8
Multi CAS
No
Molecular Formula
C34H46N10Na4O30P4
Molecular Weight
1290.600000
Exact Mass
1290.092255
SMILES
CC(=O)O[C@@H]1[C@H](OC([C@@H]1O)O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O.CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/2C17H25N5O15P2.4Na/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22;1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22;;;;/h2*4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20);;;;/q;;4*+1/p-4/t2*7-,8-,10-,11-,12-,13-,16-,17?;;;;/m11..../s1
InChIKey
WMDCRUFIJFNZRB-YJLIMONTSA-J

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
18
Fraction Csp3
0.65
Rotatable bonds
20
H-bond acceptors
40
H-bond donors
10
Molar refractivity
232.6
TPSA
606.5

LogP / Solubility

WLOGP
-19.94
MLOGP
-17.41
XLogP3
-19.94
Consensus LogP
-19.1
Log S (ESOL)
5.88
Class (ESOL)
Highly soluble
Log S (Ali)
4.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.1
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-24.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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