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

C24H30N11O10P — CID 167078581

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

[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate (PubChem CID 167078581) has the molecular formula C24H30N11O10P and a molecular weight of 663.54 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate
• PubChem CID: 167078581
• Molecular Formula: C24H30N11O10P
• Molecular Weight: 663.54 g/mol
• Exact Mass: 663.19
• IUPAC Name: [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate
• SMILES: N#CCCOP(=O)(OC[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
• InChI: InChI=1S/C24H30N11O10P/c25-2-1-3-42-46(41,45-18-12(5-36)44-23(17(18)39)35-9-30-13-19(26)28-7-29-20(13)35)43-6-10-4-11(16(38)15(10)37)34-8-31-14-21(34)32-24(27)33-22(14)40/h7-12,15-18,23,36-39H,1,3-6H2,(H2,26,28,29)(H3,27,32,33,40)/t10-,11-,12-,15-,16+,17-,18-,23-,46?/m1/s1
• InChIKey: PKPIGJWVJLXFQJ-BOECKVILSA-N
• XLogP: -1.90
• TPSA: 317.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.54
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate?

The IUPAC name of [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate (CID 167078581) is [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate.

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

The canonical SMILES for [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate is N#CCCOP(=O)(OC[C@H]1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO.

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

The InChIKey is PKPIGJWVJLXFQJ-BOECKVILSA-N. The full InChI is InChI=1S/C24H30N11O10P/c25-2-1-3-42-46(41,45-18-12(5-36)44-23(17(18)39)35-9-30-13-19(26)28-7-29-20(13)35)43-6-10-4-11(16(38)15(10)37)34-8-31-14-21(34)32-24(27)33-22(14)40/h7-12,15-18,23,36-39H,1,3-6H2,(H2,26,28,29)(H3,27,32,33,40)/t10-,11-,12-,15-,16+,17-,18-,23-,46?/m1/s1.

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

[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate has a molecular weight of 663.54 g/mol, XLogP of -1.90, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate is sourced from PubChem (CID 167078581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).