(2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid

C14H18N6O5S — CID 5326531

About (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid

(2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid (PubChem CID 5326531) has the molecular formula C14H18N6O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid
• PubChem CID: 5326531
• Molecular Formula: C14H18N6O5S
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.11
• IUPAC Name: (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid
• SMILES: Nc1ncnc2c1ncn2C1O/C(=C/SCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H18N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h3-6,9-10,13,21-22H,1-2,15H2,(H,23,24)(H2,16,17,18)/b7-3+/t6-,9+,10+,13?/m0/s1
• InChIKey: JVBQCDHOZILCCD-XUGSGMKSSA-N
• XLogP: -0.96
• TPSA: 182.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.40
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid?

The IUPAC name of (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid (CID 5326531) is (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid?

The canonical SMILES for (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid is Nc1ncnc2c1ncn2C1O/C(=C/SCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid?

The InChIKey is JVBQCDHOZILCCD-XUGSGMKSSA-N. The full InChI is InChI=1S/C14H18N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h3-6,9-10,13,21-22H,1-2,15H2,(H,23,24)(H2,16,17,18)/b7-3+/t6-,9+,10+,13?/m0/s1.

What are the key properties of (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid?

(2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid has a molecular weight of 382.40 g/mol, XLogP of -0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[(E)-[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]sulfanylbutanoic acid is sourced from PubChem (CID 5326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).