(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid

C15H20N6O6 — CID 172700526

IUPAC(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H20N6O6/c16-7(1-2-11(24)25)15(26)20-13-12-14(18-5-17-13)21(6-19-12)10-3-8(23)9(4-22)27-10/h5-10,22-23H,1-4,16H2,(H,24,25)(H,17,18,20,26)/t7-,8-,9+,10+/m0/s1
InChIKeyCXBXEABNOOQXDT-AXTSPUMRSA-N
MW380.36 g/mol
LogP-1.40
Rot. Bonds7

About (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid (PubChem CID 172700526) has the molecular formula C15H20N6O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
PubChem CID172700526
Molecular FormulaC15H20N6O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Name(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C15H20N6O6/c16-7(1-2-11(24)25)15(26)20-13-12-14(18-5-17-13)21(6-19-12)10-3-8(23)9(4-22)27-10/h5-10,22-23H,1-4,16H2,(H,24,25)(H,17,18,20,26)/t7-,8-,9+,10+/m0/s1
InChIKeyCXBXEABNOOQXDT-AXTSPUMRSA-N
XLogP-1.40
TPSA185.71 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
[4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]cyclohexyl] dihydrogen phosphate
CID 101467468
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid (CID 172700526) is (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid?
The InChIKey is CXBXEABNOOQXDT-AXTSPUMRSA-N. The full InChI is InChI=1S/C15H20N6O6/c16-7(1-2-11(24)25)15(26)20-13-12-14(18-5-17-13)21(6-19-12)10-3-8(23)9(4-22)27-10/h5-10,22-23H,1-4,16H2,(H,24,25)(H,17,18,20,26)/t7-,8-,9+,10+/m0/s1.
What are the key properties of (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid has a molecular weight of 380.36 g/mol, XLogP of -1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172700526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).