2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one

C22H25N13O5 — CID 137213076

IUPAC2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](Cc3cn([C@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO)nn3)O2)c(=O)[nH]1
InChIInChI=1S/C22H25N13O5/c23-21-27-17-15(19(37)29-21)25-7-33(17)13-2-1-10(39-13)3-9-5-35(32-31-9)11-4-14(40-12(11)6-36)34-8-26-16-18(34)28-22(24)30-20(16)38/h5,7-8,10-14,36H,1-4,6H2,(H3,23,27,29,37)(H3,24,28,30,38)/t10-,11-,12+,13+,14+/m0/s1
InChIKeyLYBKJMGARQJKTC-ODXJTPSBSA-N
MW551.53 g/mol
LogP-1.25
Rot. Bonds6

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

2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 137213076) has the molecular formula C22H25N13O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID137213076
Molecular FormulaC22H25N13O5
Molecular Weight551.53 g/mol
Exact Mass551.21
IUPAC Name2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CC[C@@H](Cc3cn([C@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO)nn3)O2)c(=O)[nH]1
InChIInChI=1S/C22H25N13O5/c23-21-27-17-15(19(37)29-21)25-7-33(17)13-2-1-10(39-13)3-9-5-35(32-31-9)11-4-14(40-12(11)6-36)34-8-26-16-18(34)28-22(24)30-20(16)38/h5,7-8,10-14,36H,1-4,6H2,(H3,23,27,29,37)(H3,24,28,30,38)/t10-,11-,12+,13+,14+/m0/s1
InChIKeyLYBKJMGARQJKTC-ODXJTPSBSA-N
XLogP-1.25
TPSA248.58 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135433653
2-amino-9-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135602118
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
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,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
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,4R,5S)-5-(hydroxymethyl)-4-prop-1-en-2-yloxolan-2-yl]-1H-purin-6-one
CID 135494503
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one (CID 137213076) is 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2CC[C@@H](Cc3cn([C@H]4C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO)nn3)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is LYBKJMGARQJKTC-ODXJTPSBSA-N. The full InChI is InChI=1S/C22H25N13O5/c23-21-27-17-15(19(37)29-21)25-7-33(17)13-2-1-10(39-13)3-9-5-35(32-31-9)11-4-14(40-12(11)6-36)34-8-26-16-18(34)28-22(24)30-20(16)38/h5,7-8,10-14,36H,1-4,6H2,(H3,23,27,29,37)(H3,24,28,30,38)/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 551.53 g/mol, XLogP of -1.25, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5S)-5-[[1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137213076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).