(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid

C14H18ClN7O6 — CID 89212254

IUPAC(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18ClN7O6/c15-14-20-9(17)5-10(21-14)22(3-19-5)12-7(24)6(23)8(28-12)11(25)18-2-1-4(16)13(26)27/h3-4,6-8,12,23-24H,1-2,16H2,(H,18,25)(H,26,27)(H2,17,20,21)/t4-,6-,7+,8-,12+/m0/s1
InChIKeyPXJRBUGRZPXNSA-GSWHQLRPSA-N
MW415.79 g/mol
LogP-2.40
Rot. Bonds6

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid (PubChem CID 89212254) has the molecular formula C14H18ClN7O6 and a molecular weight of 415.79 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
PubChem CID89212254
Molecular FormulaC14H18ClN7O6
Molecular Weight415.79 g/mol
Exact Mass415.10
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18ClN7O6/c15-14-20-9(17)5-10(21-14)22(3-19-5)12-7(24)6(23)8(28-12)11(25)18-2-1-4(16)13(26)27/h3-4,6-8,12,23-24H,1-2,16H2,(H,18,25)(H,26,27)(H2,17,20,21)/t4-,6-,7+,8-,12+/m0/s1
InChIKeyPXJRBUGRZPXNSA-GSWHQLRPSA-N
XLogP-2.40
TPSA211.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.79
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid (CID 89212254) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid?
The InChIKey is PXJRBUGRZPXNSA-GSWHQLRPSA-N. The full InChI is InChI=1S/C14H18ClN7O6/c15-14-20-9(17)5-10(21-14)22(3-19-5)12-7(24)6(23)8(28-12)11(25)18-2-1-4(16)13(26)27/h3-4,6-8,12,23-24H,1-2,16H2,(H,18,25)(H,26,27)(H2,17,20,21)/t4-,6-,7+,8-,12+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid?
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid has a molecular weight of 415.79 g/mol, XLogP of -2.40, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 89212254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).