(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

C14H18N6O7 — CID 16736570

IUPAC(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18N6O7/c15-5(1-7(21)22)14(25)26-2-6-9(23)10(24)13(27-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H2,16,17,18)/t5-,6-,9+,10-,13-/m1/s1
InChIKeyMXPLKPAMEFZKKM-BLXDLRLXSA-N
MW382.33 g/mol
LogP-2.63
Rot. Bonds6

About (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 16736570) has the molecular formula C14H18N6O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID16736570
Molecular FormulaC14H18N6O7
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18N6O7/c15-5(1-7(21)22)14(25)26-2-6-9(23)10(24)13(27-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H2,16,17,18)/t5-,6-,9+,10-,13-/m1/s1
InChIKeyMXPLKPAMEFZKKM-BLXDLRLXSA-N
XLogP-2.63
TPSA208.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 5-2.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 141385064
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201596
2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanedioic acid
CID 69101122
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 75587303
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 16736570) is (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)CC(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is MXPLKPAMEFZKKM-BLXDLRLXSA-N. The full InChI is InChI=1S/C14H18N6O7/c15-5(1-7(21)22)14(25)26-2-6-9(23)10(24)13(27-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H2,16,17,18)/t5-,6-,9+,10-,13-/m1/s1.
What are the key properties of (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 382.33 g/mol, XLogP of -2.63, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 16736570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).