[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate

C12H14Br2N5O9P3-2 — CID 101037812

IUPAC[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
SMILESNc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)([O-])OP(=O)(O)C(Br)(Br)[P+]([O-])([O-])O)C1
InChIInChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/p-2/t7-,8+/m0/s1
InChIKeyJUPXCJHIGDCCSC-JGVFFNPUSA-L
MW625.00 g/mol
LogP-0.12
Rot. Bonds8

About [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate

[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate (PubChem CID 101037812) has the molecular formula C12H14Br2N5O9P3-2 and a molecular weight of 625.00 g/mol. Its IUPAC name is [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate.

Molecular Properties

Compound Name[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
PubChem CID101037812
Molecular FormulaC12H14Br2N5O9P3-2
Molecular Weight625.00 g/mol
Exact Mass622.84
IUPAC Name[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate
SMILESNc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)([O-])OP(=O)(O)C(Br)(Br)[P+]([O-])([O-])O)C1
InChIInChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/p-2/t7-,8+/m0/s1
InChIKeyJUPXCJHIGDCCSC-JGVFFNPUSA-L
XLogP-0.12
TPSA231.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetic acid
CID 20779328
[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
methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
CID 20779356
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
4-(6-aminopurin-9-yl)cyclopent-2-ene-1-carbonitrile
CID 22985708
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
disodium;(1R)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatomethoxy)oxolan-2-yl]ethane-1,2-diol
CID 51051213
9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purin-6-amine
CID 10827148
[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135423978
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
disodium;9-[(2R,4R)-4-(phosphonatomethoxy)oxolan-2-yl]purin-6-amine
CID 11222102

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate?
The IUPAC name of [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate (CID 101037812) is [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate.
What is the SMILES notation for [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate?
The canonical SMILES for [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate is Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)([O-])OP(=O)(O)C(Br)(Br)[P+]([O-])([O-])O)C1.
What is the InChIKey of [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate?
The InChIKey is JUPXCJHIGDCCSC-JGVFFNPUSA-L. The full InChI is InChI=1S/C12H16Br2N5O9P3/c13-12(14,30(22,23)24)31(25,26)28-29(20,21)6-27-8-2-1-7(3-8)19-5-18-9-10(15)16-4-17-11(9)19/h1-2,4-5,7-8H,3,6H2,(H,20,21)(H,25,26)(H2,15,16,17)(H2,22,23,24)/p-2/t7-,8+/m0/s1.
What are the key properties of [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate?
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate has a molecular weight of 625.00 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[dibromo-[hydroxy(dioxido)phosphaniumyl]methyl]-hydroxyphosphoryl]oxyphosphinate is sourced from PubChem (CID 101037812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).