[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H30ClN3O9P2 — CID 167108530

IUPAC[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOC1CCC(Nc2nc(Cl)nc3cc([C@H]4C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O4)ccc23)CC1
InChIInChI=1S/C21H30ClN3O9P2/c1-32-14-5-3-13(4-6-14)23-20-15-7-2-12(8-16(15)24-21(22)25-20)18-9-17(26)19(34-18)10-33-36(30,31)11-35(27,28)29/h2,7-8,13-14,17-19,26H,3-6,9-11H2,1H3,(H,30,31)(H,23,24,25)(H2,27,28,29)/t13?,14?,17-,18+,19+/m0/s1
InChIKeyCCCKOEHZGRGAAI-OVKVAMPDSA-N
MW565.88 g/mol
LogP3.18
Rot. Bonds9

About [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167108530) has the molecular formula C21H30ClN3O9P2 and a molecular weight of 565.88 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID167108530
Molecular FormulaC21H30ClN3O9P2
Molecular Weight565.88 g/mol
Exact Mass565.11
IUPAC Name[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCOC1CCC(Nc2nc(Cl)nc3cc([C@H]4C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O4)ccc23)CC1
InChIInChI=1S/C21H30ClN3O9P2/c1-32-14-5-3-13(4-6-14)23-20-15-7-2-12(8-16(15)24-21(22)25-20)18-9-17(26)19(34-18)10-33-36(30,31)11-35(27,28)29/h2,7-8,13-14,17-19,26H,3-6,9-11H2,1H3,(H,30,31)(H,23,24,25)(H2,27,28,29)/t13?,14?,17-,18+,19+/m0/s1
InChIKeyCCCKOEHZGRGAAI-OVKVAMPDSA-N
XLogP3.18
TPSA180.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.88
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167108530) is [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is COC1CCC(Nc2nc(Cl)nc3cc([C@H]4C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O4)ccc23)CC1.
What is the InChIKey of [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is CCCKOEHZGRGAAI-OVKVAMPDSA-N. The full InChI is InChI=1S/C21H30ClN3O9P2/c1-32-14-5-3-13(4-6-14)23-20-15-7-2-12(8-16(15)24-21(22)25-20)18-9-17(26)19(34-18)10-33-36(30,31)11-35(27,28)29/h2,7-8,13-14,17-19,26H,3-6,9-11H2,1H3,(H,30,31)(H,23,24,25)(H2,27,28,29)/t13?,14?,17-,18+,19+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 565.88 g/mol, XLogP of 3.18, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[2-chloro-4-[(4-methoxycyclohexyl)amino]quinazolin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167108530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).