9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one

C24H30N10O8 — CID 177463018

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
SMILESCC(C/C=N/c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C24H30N10O8/c1-10(28-24-30-20-18(22(40)32-24)27-9-34(20)16-5-12(38)14(7-36)42-16)2-3-25-23-29-19-17(21(39)31-23)26-8-33(19)15-4-11(37)13(6-35)41-15/h3,8-16,35-38H,2,4-7H2,1H3,(H,29,31,39)(H2,28,30,32,40)/b25-3+/t10?,11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyBOVKSYAFALMSES-GMFUTCLZSA-N
MW586.57 g/mol
LogP-1.57
Rot. Bonds9

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

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one (PubChem CID 177463018) has the molecular formula C24H30N10O8 and a molecular weight of 586.57 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
PubChem CID177463018
Molecular FormulaC24H30N10O8
Molecular Weight586.57 g/mol
Exact Mass586.22
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
SMILESCC(C/C=N/c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C24H30N10O8/c1-10(28-24-30-20-18(22(40)32-24)27-9-34(20)16-5-12(38)14(7-36)42-16)2-3-25-23-29-19-17(21(39)31-23)26-8-33(19)15-4-11(37)13(6-35)41-15/h3,8-16,35-38H,2,4-7H2,1H3,(H,29,31,39)(H2,28,30,32,40)/b25-3+/t10?,11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyBOVKSYAFALMSES-GMFUTCLZSA-N
XLogP-1.57
TPSA250.91 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 5-1.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
2-[[(2R)-2-hydroxy-2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]ethyl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136825416
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
CID 135471436
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one
CID 136994849
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one
CID 136828076
2-(ethylideneamino)-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155804012
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-iodophenyl)methylamino]-1H-purin-6-one
CID 136916109

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one (CID 177463018) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one is CC(C/C=N/c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one?
The InChIKey is BOVKSYAFALMSES-GMFUTCLZSA-N. The full InChI is InChI=1S/C24H30N10O8/c1-10(28-24-30-20-18(22(40)32-24)27-9-34(20)16-5-12(38)14(7-36)42-16)2-3-25-23-29-19-17(21(39)31-23)26-8-33(19)15-4-11(37)13(6-35)41-15/h3,8-16,35-38H,2,4-7H2,1H3,(H,29,31,39)(H2,28,30,32,40)/b25-3+/t10?,11-,12-,13+,14+,15+,16+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one has a molecular weight of 586.57 g/mol, XLogP of -1.57, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one is sourced from PubChem (CID 177463018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).