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CAS 102814-03-9 2′-DEOXYGUANOSINE 3′-MONOPHOSPHATE SODIUM SALT molecular structure lightbox
CAS RN: 102814-03-9

2′-DEOXYGUANOSINE 3′-MONOPHOSPHATE SODIUM SALT

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  • Product code: starshine_CAS102814-03-9
  • Purity/Analytical Methods: >99.0%
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102814-03-9 / 2′-DEOXYGUANOSINE 3′-MONOPHOSPHATE SODIUM SALT

Standard CAS: 102814-03-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102814-03-9
Multi CAS
Yes
Molecular Formula
C10H14N5NaO7P
Molecular Weight
370.210000
Exact Mass
370.052854
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)OP(=O)(O)O.[Na]
InChI
InChI=1S/C10H14N5O7P.Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);/t4-,5+,6+;/m0./s1
InChIKey
GEGFTMKCNORDFG-FPKZOZHISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
80.84
TPSA
185.81

LogP / Solubility

WLOGP
-1.92
MLOGP
-1.67
XLogP3
-1.92
Consensus LogP
-1.84
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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