2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine

C12H17N5O4 — CID 13883192

IUPAC[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] methyl carbonate
SMILESCOC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)CO
InChIInChI=1S/C12H17N5O4/c1-20-12(19)21-6-8(5-18)2-3-17-7-15-9-4-14-11(13)16-10(9)17/h4,7-8,18H,2-3,5-6H2,1H3,(H2,13,14,16)
InChIKeyRYSKCFZZJWTNPR-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.10
Rot. Bonds8

About 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine

2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine (PubChem CID 13883192) has the molecular formula C12H17N5O4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] methyl carbonate.

Molecular Properties

Compound Name2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine
PubChem CID13883192
Molecular FormulaC12H17N5O4
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] methyl carbonate
SMILESCOC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)CO
InChIInChI=1S/C12H17N5O4/c1-20-12(19)21-6-8(5-18)2-3-17-7-15-9-4-14-11(13)16-10(9)17/h4,7-8,18H,2-3,5-6H2,1H3,(H2,13,14,16)
InChIKeyRYSKCFZZJWTNPR-UHFFFAOYSA-N
XLogP-0.10
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine?
The IUPAC name of 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine (CID 13883192) is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] methyl carbonate.
What is the SMILES notation for 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine?
The canonical SMILES for 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine is COC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)CO.
What is the InChIKey of 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine?
The InChIKey is RYSKCFZZJWTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-20-12(19)21-6-8(5-18)2-3-17-7-15-9-4-14-11(13)16-10(9)17/h4,7-8,18H,2-3,5-6H2,1H3,(H2,13,14,16).
What are the key properties of 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine?
2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine has a molecular weight of 295.29 g/mol, XLogP of -0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine is sourced from PubChem (CID 13883192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).