(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide

C18H30N7O8P — CID 11454892

About (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide

(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide (PubChem CID 11454892) has the molecular formula C18H30N7O8P and a molecular weight of 503.45 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide
• PubChem CID: 11454892
• Molecular Formula: C18H30N7O8P
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.19
• IUPAC Name: (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide
• SMILES: CCOP(=O)(NC(=O)[C@@H](N)[C@@H](C)CC)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H30N7O8P/c1-4-8(3)10(19)16(28)24-34(30,31-5-2)32-6-9-12(26)13(27)17(33-9)25-15-11(23-18(25)29)14(20)21-7-22-15/h7-10,12-13,17,26-27H,4-6,19H2,1-3H3,(H,23,29)(H2,20,21,22)(H,24,28,30)/t8-,9+,10-,12+,13+,17+,34?/m0/s1
• InChIKey: TUTPSLJLYTVUHT-NMBMGKNHSA-N
• XLogP: -1.03
• TPSA: 229.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide (CID 11454892) is (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide is CCOP(=O)(NC(=O)[C@@H](N)[C@@H](C)CC)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide?

The InChIKey is TUTPSLJLYTVUHT-NMBMGKNHSA-N. The full InChI is InChI=1S/C18H30N7O8P/c1-4-8(3)10(19)16(28)24-34(30,31-5-2)32-6-9-12(26)13(27)17(33-9)25-15-11(23-18(25)29)14(20)21-7-22-15/h7-10,12-13,17,26-27H,4-6,19H2,1-3H3,(H,23,29)(H2,20,21,22)(H,24,28,30)/t8-,9+,10-,12+,13+,17+,34?/m0/s1.

What are the key properties of (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide?

(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide has a molecular weight of 503.45 g/mol, XLogP of -1.03, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide is sourced from PubChem (CID 11454892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).