[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H30ClN3O10P2 — CID 155224437

IUPAC[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(NCC4CCCC(O)C4)nc(Cl)nc3c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30ClN3O10P2/c22-21-24-15-7-12(4-5-14(15)20(25-21)23-8-11-2-1-3-13(26)6-11)19-18(28)17(27)16(35-19)9-34-37(32,33)10-36(29,30)31/h4-5,7,11,13,16-19,26-28H,1-3,6,8-10H2,(H,32,33)(H,23,24,25)(H2,29,30,31)/t11?,13?,16-,17-,18-,19+/m1/s1
InChIKeyDMZPPBUZNHMWJL-AQDYXPIBSA-N
MW581.88 g/mol
LogP1.75
Rot. Bonds9

About [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155224437) has the molecular formula C21H30ClN3O10P2 and a molecular weight of 581.88 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155224437
Molecular FormulaC21H30ClN3O10P2
Molecular Weight581.88 g/mol
Exact Mass581.11
IUPAC Name[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(NCC4CCCC(O)C4)nc(Cl)nc3c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30ClN3O10P2/c22-21-24-15-7-12(4-5-14(15)20(25-21)23-8-11-2-1-3-13(26)6-11)19-18(28)17(27)16(35-19)9-34-37(32,33)10-36(29,30)31/h4-5,7,11,13,16-19,26-28H,1-3,6,8-10H2,(H,32,33)(H,23,24,25)(H2,29,30,31)/t11?,13?,16-,17-,18-,19+/m1/s1
InChIKeyDMZPPBUZNHMWJL-AQDYXPIBSA-N
XLogP1.75
TPSA211.79 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 51.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155224437) is [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(NCC4CCCC(O)C4)nc(Cl)nc3c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is DMZPPBUZNHMWJL-AQDYXPIBSA-N. The full InChI is InChI=1S/C21H30ClN3O10P2/c22-21-24-15-7-12(4-5-14(15)20(25-21)23-8-11-2-1-3-13(26)6-11)19-18(28)17(27)16(35-19)9-34-37(32,33)10-36(29,30)31/h4-5,7,11,13,16-19,26-28H,1-3,6,8-10H2,(H,32,33)(H,23,24,25)(H2,29,30,31)/t11?,13?,16-,17-,18-,19+/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 581.88 g/mol, XLogP of 1.75, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-5-[2-chloro-4-[(3-hydroxycyclohexyl)methylamino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155224437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).