[(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate

C22H29N10O7P — CID 145459108

About [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate

[(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate (PubChem CID 145459108) has the molecular formula C22H29N10O7P and a molecular weight of 576.51 g/mol. Its IUPAC name is [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate
• PubChem CID: 145459108
• Molecular Formula: C22H29N10O7P
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.20
• IUPAC Name: [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)C[C@@H]3CO)[C@@H](O)C2)c(=O)[nH]1
• InChI: InChI=1S/C22H29N10O7P/c23-18-16-19(26-7-25-18)31(8-27-16)13-1-10(5-33)15(4-13)39-40(36,37)38-6-11-2-12(3-14(11)34)32-9-28-17-20(32)29-22(24)30-21(17)35/h7-15,33-34H,1-6H2,(H,36,37)(H2,23,25,26)(H3,24,29,30,35)/t10-,11-,12-,13-,14+,15+/m1/s1
• InChIKey: HXYJEJHYBXAMEP-MBIARJLFSA-N
• XLogP: -0.12
• TPSA: 255.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate?

The IUPAC name of [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate (CID 145459108) is [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate.

What is the SMILES notation for [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate?

The canonical SMILES for [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)C[C@@H]3CO)[C@@H](O)C2)c(=O)[nH]1.

What is the InChIKey of [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate?

The InChIKey is HXYJEJHYBXAMEP-MBIARJLFSA-N. The full InChI is InChI=1S/C22H29N10O7P/c23-18-16-19(26-7-25-18)31(8-27-16)13-1-10(5-33)15(4-13)39-40(36,37)38-6-11-2-12(3-14(11)34)32-9-28-17-20(32)29-22(24)30-21(17)35/h7-15,33-34H,1-6H2,(H,36,37)(H2,23,25,26)(H3,24,29,30,35)/t10-,11-,12-,13-,14+,15+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate?

[(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate has a molecular weight of 576.51 g/mol, XLogP of -0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxycyclopentyl]methyl [(1S,2R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopentyl] hydrogen phosphate is sourced from PubChem (CID 145459108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).