6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one

C19H31N7O6 — CID 87481696

IUPAC6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one
SMILESCCOCC=NOCCCCN(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31N7O6/c1-3-30-9-6-23-31-8-5-4-7-25(2)10-12-14(27)15(28)18(32-12)26-17-13(24-19(26)29)16(20)21-11-22-17/h6,11-12,14-15,18,27-28H,3-5,7-10H2,1-2H3,(H,24,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyXDICQHJSBLVMCR-SCFUHWHPSA-N
MW453.50 g/mol
LogP-0.93
Rot. Bonds12

About 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one

6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one (PubChem CID 87481696) has the molecular formula C19H31N7O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one
PubChem CID87481696
Molecular FormulaC19H31N7O6
Molecular Weight453.50 g/mol
Exact Mass453.23
IUPAC Name6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one
SMILESCCOCC=NOCCCCN(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31N7O6/c1-3-30-9-6-23-31-8-5-4-7-25(2)10-12-14(27)15(28)18(32-12)26-17-13(24-19(26)29)16(20)21-11-22-17/h6,11-12,14-15,18,27-28H,3-5,7-10H2,1-2H3,(H,24,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyXDICQHJSBLVMCR-SCFUHWHPSA-N
XLogP-0.93
TPSA173.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one with MolForge

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Related Compounds

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183165
ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183018
N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide
CID 11189657
(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol
CID 91077716
(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide
CID 11454892
(2R,3R,4S,5R)-2-(6-amino-8-ethylpurin-9-yl)-5-[[3-aminopropyl(methyl)amino]methyl]oxolane-3,4-diol
CID 25233956
(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid
CID 44564195
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
N-[[[(2R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]formamide
CID 87180592
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
CID 11035318

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one (CID 87481696) is 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one is CCOCC=NOCCCCN(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one?
The InChIKey is XDICQHJSBLVMCR-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H31N7O6/c1-3-30-9-6-23-31-8-5-4-7-25(2)10-12-14(27)15(28)18(32-12)26-17-13(24-19(26)29)16(20)21-11-22-17/h6,11-12,14-15,18,27-28H,3-5,7-10H2,1-2H3,(H,24,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one?
6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one has a molecular weight of 453.50 g/mol, XLogP of -0.93, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one is sourced from PubChem (CID 87481696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).