(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol

C17H26N5O4P — CID 149263677

About (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol

(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 149263677) has the molecular formula C17H26N5O4P and a molecular weight of 395.40 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 149263677
• Molecular Formula: C17H26N5O4P
• Molecular Weight: 395.40 g/mol
• Exact Mass: 395.17
• IUPAC Name: (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
• SMILES: CCOP(C)(=O)CC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(C)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C17H26N5O4P/c1-4-26-27(3,25)6-5-17-7-10(17)12(13(23)14(17)24)22-8-19-11-15(18)20-9(2)21-16(11)22/h8,10,12-14,23-24H,4-7H2,1-3H3,(H2,18,20,21)/t10-,12-,13+,14+,17-,27?/m1/s1
• InChIKey: XPSPERXQJRJIKK-CHXDCWKKSA-N
• XLogP: 1.33
• TPSA: 136.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.40
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol (CID 149263677) is (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol is CCOP(C)(=O)CC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(C)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is XPSPERXQJRJIKK-CHXDCWKKSA-N. The full InChI is InChI=1S/C17H26N5O4P/c1-4-26-27(3,25)6-5-17-7-10(17)12(13(23)14(17)24)22-8-19-11-15(18)20-9(2)21-16(11)22/h8,10,12-14,23-24H,4-7H2,1-3H3,(H2,18,20,21)/t10-,12-,13+,14+,17-,27?/m1/s1.

What are the key properties of (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol?

(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 395.40 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 149263677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).