[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate

C21H29N8O9P — CID 145459094

About [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate

[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate (PubChem CID 145459094) has the molecular formula C21H29N8O9P and a molecular weight of 568.48 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
• PubChem CID: 145459094
• Molecular Formula: C21H29N8O9P
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.18
• IUPAC Name: [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2C[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3C[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C21H29N8O9P/c22-13-1-2-28(21(34)27-13)12-3-9(5-30)18(17(12)33)38-39(35,36)37-6-10-4-11(16(32)15(10)31)29-8-26-14-19(23)24-7-25-20(14)29/h1-2,7-12,15-18,30-33H,3-6H2,(H,35,36)(H2,22,27,34)(H2,23,24,25)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1
• InChIKey: XBNMUUWVWXAQRS-JXICNGGMSA-N
• XLogP: -2.05
• TPSA: 267.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate?

The IUPAC name of [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate (CID 145459094) is [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate.

What is the SMILES notation for [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate?

The canonical SMILES for [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate is Nc1ccn([C@@H]2C[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3C[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate?

The InChIKey is XBNMUUWVWXAQRS-JXICNGGMSA-N. The full InChI is InChI=1S/C21H29N8O9P/c22-13-1-2-28(21(34)27-13)12-3-9(5-30)18(17(12)33)38-39(35,36)37-6-10-4-11(16(32)15(10)31)29-8-26-14-19(23)24-7-25-20(14)29/h1-2,7-12,15-18,30-33H,3-6H2,(H,35,36)(H2,22,27,34)(H2,23,24,25)/t9-,10-,11-,12-,15-,16+,17+,18-/m1/s1.

What are the key properties of [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate?

[(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate has a molecular weight of 568.48 g/mol, XLogP of -2.05, 8 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate is sourced from PubChem (CID 145459094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).