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

C21H29N8O10P — CID 145459099

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

[(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate (PubChem CID 145459099) has the molecular formula C21H29N8O10P and a molecular weight of 584.48 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
• PubChem CID: 145459099
• Molecular Formula: C21H29N8O10P
• Molecular Weight: 584.48 g/mol
• Exact Mass: 584.17
• IUPAC Name: [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2C[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)C[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C21H29N8O10P/c22-12-1-2-28(21(35)25-12)10-4-9(14(31)15(10)32)6-38-40(36,37)39-17-8(5-30)3-11(16(17)33)29-7-24-13-18(29)26-20(23)27-19(13)34/h1-2,7-11,14-17,30-33H,3-6H2,(H,36,37)(H2,22,25,35)(H3,23,26,27,34)/t8-,9-,10-,11-,14-,15+,16+,17-/m1/s1
• InChIKey: ZTCBWFLKEVJFKH-BBSMBACJSA-N
• XLogP: -2.76
• TPSA: 287.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.48
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
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-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate?

The IUPAC name of [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate (CID 145459099) is [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate.

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

The canonical SMILES for [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate is Nc1ccn([C@@H]2C[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)C[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1.

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

The InChIKey is ZTCBWFLKEVJFKH-BBSMBACJSA-N. The full InChI is InChI=1S/C21H29N8O10P/c22-12-1-2-28(21(35)25-12)10-4-9(14(31)15(10)32)6-38-40(36,37)39-17-8(5-30)3-11(16(17)33)29-7-24-13-18(29)26-20(23)27-19(13)34/h1-2,7-11,14-17,30-33H,3-6H2,(H,36,37)(H2,22,25,35)(H3,23,26,27,34)/t8-,9-,10-,11-,14-,15+,16+,17-/m1/s1.

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

[(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate has a molecular weight of 584.48 g/mol, XLogP of -2.76, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentyl] [(1R,2R,3S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl hydrogen phosphate is sourced from PubChem (CID 145459099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).