1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea

C21H26N12O8 — CID 137131535

IUPAC1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea
SMILESNc1nc2c(ncn2C2CC(O)C(CNC(=O)NC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)O2)c(=O)[nH]1
InChIInChI=1S/C21H26N12O8/c22-19-28-14-11(16(37)30-19)25-4-32(14)9-1-6(35)7(40-9)2-24-21(39)27-10-8(3-34)41-18(13(10)36)33-5-26-12-15(33)29-20(23)31-17(12)38/h4-10,13,18,34-36H,1-3H2,(H2,24,27,39)(H3,22,28,30,37)(H3,23,29,31,38)
InChIKeyZNNHTPYPIJUHNB-UHFFFAOYSA-N
MW574.52 g/mol
LogP-4.02
Rot. Bonds6

About 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea

1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea (PubChem CID 137131535) has the molecular formula C21H26N12O8 and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea
PubChem CID137131535
Molecular FormulaC21H26N12O8
Molecular Weight574.52 g/mol
Exact Mass574.20
IUPAC Name1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea
SMILESNc1nc2c(ncn2C2CC(O)C(CNC(=O)NC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)O2)c(=O)[nH]1
InChIInChI=1S/C21H26N12O8/c22-19-28-14-11(16(37)30-19)25-4-32(14)9-1-6(35)7(40-9)2-24-21(39)27-10-8(3-34)41-18(13(10)36)33-5-26-12-15(33)29-20(23)31-17(12)38/h4-10,13,18,34-36H,1-3H2,(H2,24,27,39)(H3,22,28,30,37)(H3,23,29,31,38)
InChIKeyZNNHTPYPIJUHNB-UHFFFAOYSA-N
XLogP-4.02
TPSA299.46 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 5-4.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea with MolForge

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
2-amino-9-[(2R,4S,5R)-5-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]sulfamoylamino]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-9-[(2R,4S,5S)-5-(hydroxymethyl)-4-(sulfamoylamino)oxolan-2-yl]-6-oxo-1H-purine
CID 158966979
2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213098
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
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
2-[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]acetamide
CID 135434187
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea?
The IUPAC name of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea (CID 137131535) is 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea is Nc1nc2c(ncn2C2CC(O)C(CNC(=O)NC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)O2)c(=O)[nH]1.
What is the InChIKey of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea?
The InChIKey is ZNNHTPYPIJUHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N12O8/c22-19-28-14-11(16(37)30-19)25-4-32(14)9-1-6(35)7(40-9)2-24-21(39)27-10-8(3-34)41-18(13(10)36)33-5-26-12-15(33)29-20(23)31-17(12)38/h4-10,13,18,34-36H,1-3H2,(H2,24,27,39)(H3,22,28,30,37)(H3,23,29,31,38).
What are the key properties of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea?
1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea has a molecular weight of 574.52 g/mol, XLogP of -4.02, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl]urea is sourced from PubChem (CID 137131535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).