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CAS 1217542-13-6 [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate molecular structure lightbox
CAS RN: 1217542-13-6

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINR910195
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1217542-13-6 / [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propyl carbonate

Standard CAS: 1217542-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217542-13-6
Multi CAS
No
Molecular Formula
C19H30N5O10P
Molecular Weight
519.400000
Exact Mass
519.173029
SMILES
CCCOC(=O)OCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC(C)C
InChI
InChI=1S/C19H30N5O10P/c1-5-6-28-18(25)29-10-32-35(27,33-11-30-19(26)34-13(2)3)12-31-14(4)7-24-9-23-15-16(20)21-8-22-17(15)24/h8-9,13-14H,5-7,10-12H2,1-4H3,(H2,20,21,22)/t14-,35?/m1/s1
InChIKey
FSHYLBFEGOTZGO-OAMPWVDCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
9
Fraction Csp3
0.63
Rotatable bonds
14
H-bond acceptors
15
H-bond donors
1
Molar refractivity
120.09
TPSA
185.44

LogP / Solubility

WLOGP
3.04
MLOGP
2.71
XLogP3
1.7
Consensus LogP
2.48
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.73

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
3.5

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