(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid

C15H20N6O8 — CID 57118137

IUPAC(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ncnc2c1ncn2[C@@]1(CO)OC[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H20N6O8/c1-6(23)8(13(26)27)19-14(28)20-11-9-12(17-4-16-11)21(5-18-9)15(3-22)10(25)7(24)2-29-15/h4-8,10,22-25H,2-3H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t6-,7+,8+,10+,15+/m1/s1
InChIKeyODFHJPPSYXREOP-ZTLKQEFJSA-N
MW412.36 g/mol
LogP-2.82
Rot. Bonds6

About (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 57118137) has the molecular formula C15H20N6O8 and a molecular weight of 412.36 g/mol. Its IUPAC name is (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID57118137
Molecular FormulaC15H20N6O8
Molecular Weight412.36 g/mol
Exact Mass412.13
IUPAC Name(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ncnc2c1ncn2[C@@]1(CO)OC[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H20N6O8/c1-6(23)8(13(26)27)19-14(28)20-11-9-12(17-4-16-11)21(5-18-9)15(3-22)10(25)7(24)2-29-15/h4-8,10,22-25H,2-3H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t6-,7+,8+,10+,15+/m1/s1
InChIKeyODFHJPPSYXREOP-ZTLKQEFJSA-N
XLogP-2.82
TPSA212.18 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.36
LogP ≤ 5-2.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54363003
(2R,3S,4R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-2-(hydroxymethyl)oxolane-3,4-diol
CID 146500947
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide
CID 163057566
(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54080181
(2S,3S,4S)-2-(aminomethyl)-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 91509236
1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea
CID 87350538
(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid
CID 144528404
CID 71434270
CID 71434270
2-[(2S,3S,4R,5R)-5-benzyl-3,4-dihydroxy-5-[6-(iodoamino)purin-9-yl]oxolan-2-yl]-2-hydroxy-N-methylacetamide
CID 151466830
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid (CID 57118137) is (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1ncnc2c1ncn2[C@@]1(CO)OC[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ODFHJPPSYXREOP-ZTLKQEFJSA-N. The full InChI is InChI=1S/C15H20N6O8/c1-6(23)8(13(26)27)19-14(28)20-11-9-12(17-4-16-11)21(5-18-9)15(3-22)10(25)7(24)2-29-15/h4-8,10,22-25H,2-3H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t6-,7+,8+,10+,15+/m1/s1.
What are the key properties of (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 412.36 g/mol, XLogP of -2.82, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 57118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).