[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25ClN6O8P2 — CID 146496649

IUPAC[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H25ClN6O8P2/c1-10(11-5-3-2-4-6-11)21-17-14-18(23-19(20)22-17)26(25-24-14)13-7-12(15(27)16(13)28)8-34-36(32,33)9-35(29,30)31/h2-6,10,12-13,15-16,27-28H,7-9H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t10-,12+,13+,15+,16-/m0/s1
InChIKeyOQSVWRXWWOJOQG-LUYRDZSISA-N
MW562.84 g/mol
LogP1.67
Rot. Bonds9

About [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496649) has the molecular formula C19H25ClN6O8P2 and a molecular weight of 562.84 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID146496649
Molecular FormulaC19H25ClN6O8P2
Molecular Weight562.84 g/mol
Exact Mass562.09
IUPAC Name[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C19H25ClN6O8P2/c1-10(11-5-3-2-4-6-11)21-17-14-18(23-19(20)22-17)26(25-24-14)13-7-12(15(27)16(13)28)8-34-36(32,33)9-35(29,30)31/h2-6,10,12-13,15-16,27-28H,7-9H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t10-,12+,13+,15+,16-/m0/s1
InChIKeyOQSVWRXWWOJOQG-LUYRDZSISA-N
XLogP1.67
TPSA213.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496649) is [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is OQSVWRXWWOJOQG-LUYRDZSISA-N. The full InChI is InChI=1S/C19H25ClN6O8P2/c1-10(11-5-3-2-4-6-11)21-17-14-18(23-19(20)22-17)26(25-24-14)13-7-12(15(27)16(13)28)8-34-36(32,33)9-35(29,30)31/h2-6,10,12-13,15-16,27-28H,7-9H2,1H3,(H,32,33)(H,21,22,23)(H2,29,30,31)/t10-,12+,13+,15+,16-/m0/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 562.84 g/mol, XLogP of 1.67, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-[5-chloro-7-[[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).