[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid

C23H28F2N10O13P4 — CID 135986098

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
SMILESNc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC3C=CC(n4cnc5c(N)ncnc54)C3)C2)c(=O)[nH]1
InChIInChI=1S/C23H28F2N10O13P4/c24-23(25,51(41,42)47-49(37,38)10-45-14-3-1-12(5-14)34-8-30-16-18(26)28-7-29-19(16)34)52(43,44)48-50(39,40)11-46-15-4-2-13(6-15)35-9-31-17-20(35)32-22(27)33-21(17)36/h1-4,7-9,12-15H,5-6,10-11H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,26,28,29)(H3,27,32,33,36)
InChIKeyNKPRWCFQIJMYLJ-UHFFFAOYSA-N
MW814.43 g/mol
LogP2.14
Rot. Bonds14

About [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid

[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 135986098) has the molecular formula C23H28F2N10O13P4 and a molecular weight of 814.43 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
PubChem CID135986098
Molecular FormulaC23H28F2N10O13P4
Molecular Weight814.43 g/mol
Exact Mass814.08
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
SMILESNc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC3C=CC(n4cnc5c(N)ncnc54)C3)C2)c(=O)[nH]1
InChIInChI=1S/C23H28F2N10O13P4/c24-23(25,51(41,42)47-49(37,38)10-45-14-3-1-12(5-14)34-8-30-16-18(26)28-7-29-19(16)34)52(43,44)48-50(39,40)11-46-15-4-2-13(6-15)35-9-31-17-20(35)32-22(27)33-21(17)36/h1-4,7-9,12-15H,5-6,10-11H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,26,28,29)(H3,27,32,33,36)
InChIKeyNKPRWCFQIJMYLJ-UHFFFAOYSA-N
XLogP2.14
TPSA345.33 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.43
LogP ≤ 52.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid with MolForge

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Related Compounds

[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135423978
diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
CID 101037812
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
CID 20779356
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
CID 135511261
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate
CID 162422374

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid (CID 135986098) is [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid is Nc1nc2c(ncn2C2C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC3C=CC(n4cnc5c(N)ncnc54)C3)C2)c(=O)[nH]1.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid?
The InChIKey is NKPRWCFQIJMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N10O13P4/c24-23(25,51(41,42)47-49(37,38)10-45-14-3-1-12(5-14)34-8-30-16-18(26)28-7-29-19(16)34)52(43,44)48-50(39,40)11-46-15-4-2-13(6-15)35-9-31-17-20(35)32-22(27)33-21(17)36/h1-4,7-9,12-15H,5-6,10-11H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,26,28,29)(H3,27,32,33,36).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid?
[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 814.43 g/mol, XLogP of 2.14, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 135986098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).