(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide

C17H27N9O5 — CID 101288446

About (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide (PubChem CID 101288446) has the molecular formula C17H27N9O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide
• PubChem CID: 101288446
• Molecular Formula: C17H27N9O5
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.21
• IUPAC Name: (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide
• SMILES: NC(=O)NCCCC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C17H27N9O5/c18-8(3-1-2-4-21-17(20)30)15(29)25-10-9(5-27)31-16(12(10)28)26-7-24-11-13(19)22-6-23-14(11)26/h6-10,12,16,27-28H,1-5,18H2,(H,25,29)(H2,19,22,23)(H3,20,21,30)/t8-,9+,10+,12+,16+/m0/s1
• InChIKey: PRSGILKSOMZEFX-GBPQWNHNSA-N
• XLogP: -2.69
• TPSA: 229.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	7
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-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide?

The IUPAC name of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide (CID 101288446) is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide is NC(=O)NCCCC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.

What is the InChIKey of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide?

The InChIKey is PRSGILKSOMZEFX-GBPQWNHNSA-N. The full InChI is InChI=1S/C17H27N9O5/c18-8(3-1-2-4-21-17(20)30)15(29)25-10-9(5-27)31-16(12(10)28)26-7-24-11-13(19)22-6-23-14(11)26/h6-10,12,16,27-28H,1-5,18H2,(H,25,29)(H2,19,22,23)(H3,20,21,30)/t8-,9+,10+,12+,16+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide?

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide has a molecular weight of 437.46 g/mol, XLogP of -2.69, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide is sourced from PubChem (CID 101288446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).