1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid

C16H20N6O6 — CID 110154054

IUPAC1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O6/c17-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(28-15)14(25)21-3-1-7(2-4-21)16(26)27/h5-7,9-11,15,23-24H,1-4H2,(H,26,27)(H2,17,18,19)/t9-,10+,11-,15+/m0/s1
InChIKeyGXNAKJZCPCRQBU-BQVMBELUSA-N
MW392.37 g/mol
LogP-1.65
Rot. Bonds3

About 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid

1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 110154054) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID110154054
Molecular FormulaC16H20N6O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O6/c17-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(28-15)14(25)21-3-1-7(2-4-21)16(26)27/h5-7,9-11,15,23-24H,1-4H2,(H,26,27)(H2,17,18,19)/t9-,10+,11-,15+/m0/s1
InChIKeyGXNAKJZCPCRQBU-BQVMBELUSA-N
XLogP-1.65
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-piperidin-1-ylmethanone
CID 46875958
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 51360285
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
CID 69380203
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-cyclopentylmethanone
CID 110126716

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid (CID 110154054) is 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is GXNAKJZCPCRQBU-BQVMBELUSA-N. The full InChI is InChI=1S/C16H20N6O6/c17-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(28-15)14(25)21-3-1-7(2-4-21)16(26)27/h5-7,9-11,15,23-24H,1-4H2,(H,26,27)(H2,17,18,19)/t9-,10+,11-,15+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid?
1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of -1.65, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110154054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).