(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol

C17H28N5O5P — CID 158653302

About (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 158653302) has the molecular formula C17H28N5O5P and a molecular weight of 413.42 g/mol. Its IUPAC name is (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol
• PubChem CID: 158653302
• Molecular Formula: C17H28N5O5P
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.18
• IUPAC Name: (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol
• SMILES: CCOP(C)(=O)CC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@](C)(CO)C1O
• InChI: InChI=1S/C17H28N5O5P/c1-5-26-28(4,25)7-6-11-13(24)17(3,8-23)16(27-11)22-9-19-12-14(18)20-10(2)21-15(12)22/h9,11,13,16,23-24H,5-8H2,1-4H3,(H2,18,20,21)/t11-,13?,16-,17+,28?/m1/s1
• InChIKey: URWLJYVOAIZGAX-MZAROXGFSA-N
• XLogP: 1.31
• TPSA: 145.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol?

The IUPAC name of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol (CID 158653302) is (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol.

What is the SMILES notation for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol?

The canonical SMILES for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol is CCOP(C)(=O)CC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@](C)(CO)C1O.

What is the InChIKey of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol?

The InChIKey is URWLJYVOAIZGAX-MZAROXGFSA-N. The full InChI is InChI=1S/C17H28N5O5P/c1-5-26-28(4,25)7-6-11-13(24)17(3,8-23)16(27-11)22-9-19-12-14(18)20-10(2)21-15(12)22/h9,11,13,16,23-24H,5-8H2,1-4H3,(H2,18,20,21)/t11-,13?,16-,17+,28?/m1/s1.

What are the key properties of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol?

(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 413.42 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-[2-[ethoxy(methyl)phosphoryl]ethyl]-4-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 158653302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).