[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C13H17FN5O11P3 — CID 163820598

IUPAC[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1/C(=C\F)C2(CC2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1CO
InChIInChI=1S/C13H17FN5O11P3/c14-2-6-10(19-5-18-9-11(15)16-4-17-12(9)19)7(3-20)13(6)1-8(13)28-32(24,25)30-33(26,27)29-31(21,22)23/h2,4-5,7-8,10,20H,1,3H2,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/b6-2+/t7-,8?,10+,13?/m0/s1
InChIKeyNVBGEPOCZKQZBG-QIFDMOPCSA-N
MW531.22 g/mol
LogP0.53
Rot. Bonds8

About [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 163820598) has the molecular formula C13H17FN5O11P3 and a molecular weight of 531.22 g/mol. Its IUPAC name is [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID163820598
Molecular FormulaC13H17FN5O11P3
Molecular Weight531.22 g/mol
Exact Mass531.01
IUPAC Name[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1/C(=C\F)C2(CC2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1CO
InChIInChI=1S/C13H17FN5O11P3/c14-2-6-10(19-5-18-9-11(15)16-4-17-12(9)19)7(3-20)13(6)1-8(13)28-32(24,25)30-33(26,27)29-31(21,22)23/h2,4-5,7-8,10,20H,1,3H2,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/b6-2+/t7-,8?,10+,13?/m0/s1
InChIKeyNVBGEPOCZKQZBG-QIFDMOPCSA-N
XLogP0.53
TPSA249.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.22
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-1-ethyl-2-(hydroxymethyl)-4-oxocyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166976212
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[(1R,4R)-4-(6-aminopurin-9-yl)-3,3-dimethylcyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711791
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 166711759
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
[(1S,2R,3R,4S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-1-hydroxy-4-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139293723
[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123240122
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 163820598) is [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1/C(=C\F)C2(CC2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1CO.
What is the InChIKey of [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is NVBGEPOCZKQZBG-QIFDMOPCSA-N. The full InChI is InChI=1S/C13H17FN5O11P3/c14-2-6-10(19-5-18-9-11(15)16-4-17-12(9)19)7(3-20)13(6)1-8(13)28-32(24,25)30-33(26,27)29-31(21,22)23/h2,4-5,7-8,10,20H,1,3H2,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/b6-2+/t7-,8?,10+,13?/m0/s1.
What are the key properties of [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 531.22 g/mol, XLogP of 0.53, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6Z)-5-(6-aminopurin-9-yl)-6-(fluoromethylidene)-4-(hydroxymethyl)spiro[2.3]hexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 163820598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).