(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid

C25H29N7O6 — CID 155565838

IUPAC(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid
SMILESNC(=O)c1cccc(C#CC(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H29N7O6/c26-16(25(36)37)6-2-4-14(8-7-13-3-1-5-15(9-13)22(28)35)10-17-19(33)20(34)24(38-17)32-12-31-18-21(27)29-11-30-23(18)32/h1,3,5,9,11-12,14,16-17,19-20,24,33-34H,2,4,6,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t14?,16-,17+,19+,20+,24+/m0/s1
InChIKeyQZWNLRQQLZQBKA-BYEICRQVSA-N
MW523.55 g/mol
LogP-0.23
Rot. Bonds9

About (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid

(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid (PubChem CID 155565838) has the molecular formula C25H29N7O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid.

Molecular Properties

Compound Name(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid
PubChem CID155565838
Molecular FormulaC25H29N7O6
Molecular Weight523.55 g/mol
Exact Mass523.22
IUPAC Name(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid
SMILESNC(=O)c1cccc(C#CC(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H29N7O6/c26-16(25(36)37)6-2-4-14(8-7-13-3-1-5-15(9-13)22(28)35)10-17-19(33)20(34)24(38-17)32-12-31-18-21(27)29-11-30-23(18)32/h1,3,5,9,11-12,14,16-17,19-20,24,33-34H,2,4,6,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t14?,16-,17+,19+,20+,24+/m0/s1
InChIKeyQZWNLRQQLZQBKA-BYEICRQVSA-N
XLogP-0.23
TPSA225.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid?
The IUPAC name of (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid (CID 155565838) is (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid.
What is the SMILES notation for (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid?
The canonical SMILES for (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid is NC(=O)c1cccc(C#CC(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid?
The InChIKey is QZWNLRQQLZQBKA-BYEICRQVSA-N. The full InChI is InChI=1S/C25H29N7O6/c26-16(25(36)37)6-2-4-14(8-7-13-3-1-5-15(9-13)22(28)35)10-17-19(33)20(34)24(38-17)32-12-31-18-21(27)29-11-30-23(18)32/h1,3,5,9,11-12,14,16-17,19-20,24,33-34H,2,4,6,10,26H2,(H2,28,35)(H,36,37)(H2,27,29,30)/t14?,16-,17+,19+,20+,24+/m0/s1.
What are the key properties of (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid?
(2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid has a molecular weight of 523.55 g/mol, XLogP of -0.23, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-8-(3-carbamoylphenyl)oct-7-ynoic acid is sourced from PubChem (CID 155565838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).