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

C21H26N10O10 — CID 135508741

IUPAC2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCO[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H26N10O10/c22-20-26-14-8(16(36)28-20)24-3-30(14)18-11(34)10(33)7(41-18)2-38-5-39-13-6(1-32)40-19(12(13)35)31-4-25-9-15(31)27-21(23)29-17(9)37/h3-4,6-7,10-13,18-19,32-35H,1-2,5H2,(H3,22,26,28,36)(H3,23,27,29,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFTBVBPPFQBGBSM-INFSMZHSSA-N
MW578.50 g/mol
LogP-4.35
Rot. Bonds8

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

2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 135508741) has the molecular formula C21H26N10O10 and a molecular weight of 578.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID135508741
Molecular FormulaC21H26N10O10
Molecular Weight578.50 g/mol
Exact Mass578.18
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](COCO[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H26N10O10/c22-20-26-14-8(16(36)28-20)24-3-30(14)18-11(34)10(33)7(41-18)2-38-5-39-13-6(1-32)40-19(12(13)35)31-4-25-9-15(31)27-21(23)29-17(9)37/h3-4,6-7,10-13,18-19,32-35H,1-2,5H2,(H3,22,26,28,36)(H3,23,27,29,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFTBVBPPFQBGBSM-INFSMZHSSA-N
XLogP-4.35
TPSA297.02 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 5-4.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 164685953
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135460969
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
CID 135887834
CID 135887834
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 135508741) is 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](COCO[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is FTBVBPPFQBGBSM-INFSMZHSSA-N. The full InChI is InChI=1S/C21H26N10O10/c22-20-26-14-8(16(36)28-20)24-3-30(14)18-11(34)10(33)7(41-18)2-38-5-39-13-6(1-32)40-19(12(13)35)31-4-25-9-15(31)27-21(23)29-17(9)37/h3-4,6-7,10-13,18-19,32-35H,1-2,5H2,(H3,22,26,28,36)(H3,23,27,29,37)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 578.50 g/mol, XLogP of -4.35, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135508741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).