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

C15H20N6O7 — CID 141385064

IUPAC(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20N6O7/c16-6(1-2-8(22)23)15(26)27-3-7-10(24)11(25)14(28-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H2,17,18,19)/t6-,7+,10+,11+,14+/m0/s1
InChIKeyLPFZWODUTBERIG-LTOLZBHSSA-N
MW396.36 g/mol
LogP-2.24
Rot. Bonds7

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

(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid (PubChem CID 141385064) has the molecular formula C15H20N6O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
PubChem CID141385064
Molecular FormulaC15H20N6O7
Molecular Weight396.36 g/mol
Exact Mass396.14
IUPAC Name(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20N6O7/c16-6(1-2-8(22)23)15(26)27-3-7-10(24)11(25)14(28-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H2,17,18,19)/t6-,7+,10+,11+,14+/m0/s1
InChIKeyLPFZWODUTBERIG-LTOLZBHSSA-N
XLogP-2.24
TPSA208.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(3R)-3-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 16736570
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(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
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[(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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
(4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid
CID 138403140

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid (CID 141385064) is (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@@H](N)CCC(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is LPFZWODUTBERIG-LTOLZBHSSA-N. The full InChI is InChI=1S/C15H20N6O7/c16-6(1-2-8(22)23)15(26)27-3-7-10(24)11(25)14(28-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H2,17,18,19)/t6-,7+,10+,11+,14+/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 396.36 g/mol, XLogP of -2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 141385064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).