[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H14ClFN5O11P3 — CID 123616314

IUPAC[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(Cl)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3F)c2n1
InChIInChI=1S/C10H14ClFN5O11P3/c11-7-6-8(16-10(13)15-7)17(3-14-6)9-5(12)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9H,1-2H2,(H,21,22)(H,23,24)(H2,13,15,16)(H2,18,19,20)
InChIKeyPGRWLFIHYBXAPF-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.03
Rot. Bonds8

About [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123616314) has the molecular formula C10H14ClFN5O11P3 and a molecular weight of 527.62 g/mol. Its IUPAC name is [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123616314
Molecular FormulaC10H14ClFN5O11P3
Molecular Weight527.62 g/mol
Exact Mass526.96
IUPAC Name[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(Cl)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3F)c2n1
InChIInChI=1S/C10H14ClFN5O11P3/c11-7-6-8(16-10(13)15-7)17(3-14-6)9-5(12)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9H,1-2H2,(H,21,22)(H,23,24)(H2,13,15,16)(H2,18,19,20)
InChIKeyPGRWLFIHYBXAPF-UHFFFAOYSA-N
XLogP1.03
TPSA238.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 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

[[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 74379710
[[(2R,3R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172642320
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
[[5-(2-amino-6-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123293097
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3S,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87288297
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123882500
CID 172652995
CID 172652995
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123616314) is [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(Cl)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC3F)c2n1.
What is the InChIKey of [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is PGRWLFIHYBXAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN5O11P3/c11-7-6-8(16-10(13)15-7)17(3-14-6)9-5(12)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9H,1-2H2,(H,21,22)(H,23,24)(H2,13,15,16)(H2,18,19,20).
What are the key properties of [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 527.62 g/mol, XLogP of 1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123616314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).