N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide

C22H28N8O8 — CID 135434186

IUPACN-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
SMILESCc1cn([C@H]2C[C@H](CC(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N8O8/c1-9-6-29(22(36)28-19(9)34)15-3-10(13(7-31)38-15)2-14(33)24-5-12-11(32)4-16(37-12)30-8-25-17-18(30)26-21(23)27-20(17)35/h6,8,10-13,15-16,31-32H,2-5,7H2,1H3,(H,24,33)(H,28,34,36)(H3,23,26,27,35)/t10-,11-,12+,13+,15+,16+/m0/s1
InChIKeyDMVZEWPCYHVELH-SWTKMSQOSA-N
MW532.51 g/mol
LogP-2.39
Rot. Bonds7

About N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide

N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide (PubChem CID 135434186) has the molecular formula C22H28N8O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
PubChem CID135434186
Molecular FormulaC22H28N8O8
Molecular Weight532.51 g/mol
Exact Mass532.20
IUPAC NameN-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
SMILESCc1cn([C@H]2C[C@H](CC(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N8O8/c1-9-6-29(22(36)28-19(9)34)15-3-10(13(7-31)38-15)2-14(33)24-5-12-11(32)4-16(37-12)30-8-25-17-18(30)26-21(23)27-20(17)35/h6,8,10-13,15-16,31-32H,2-5,7H2,1H3,(H,24,33)(H,28,34,36)(H3,23,26,27,35)/t10-,11-,12+,13+,15+,16+/m0/s1
InChIKeyDMVZEWPCYHVELH-SWTKMSQOSA-N
XLogP-2.39
TPSA232.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The IUPAC name of N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide (CID 135434186) is N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide.
What is the SMILES notation for N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The canonical SMILES for N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide is Cc1cn([C@H]2C[C@H](CC(=O)NC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The InChIKey is DMVZEWPCYHVELH-SWTKMSQOSA-N. The full InChI is InChI=1S/C22H28N8O8/c1-9-6-29(22(36)28-19(9)34)15-3-10(13(7-31)38-15)2-14(33)24-5-12-11(32)4-16(37-12)30-8-25-17-18(30)26-21(23)27-20(17)35/h6,8,10-13,15-16,31-32H,2-5,7H2,1H3,(H,24,33)(H,28,34,36)(H3,23,26,27,35)/t10-,11-,12+,13+,15+,16+/m0/s1.
What are the key properties of N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide has a molecular weight of 532.51 g/mol, XLogP of -2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]-2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide is sourced from PubChem (CID 135434186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).