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

C20H27ClN6O8P2 — CID 142470781

IUPAC[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27ClN6O8P2/c1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32/h3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,13+,14+,16+,17-/m0/s1
InChIKeyQEBNFPZIBBFQJO-ABGQGECKSA-N
MW576.87 g/mol
LogP1.69
Rot. Bonds9

About [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 142470781) has the molecular formula C20H27ClN6O8P2 and a molecular weight of 576.87 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID142470781
Molecular FormulaC20H27ClN6O8P2
Molecular Weight576.87 g/mol
Exact Mass576.11
IUPAC Name[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H27ClN6O8P2/c1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32/h3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,13+,14+,16+,17-/m0/s1
InChIKeyQEBNFPZIBBFQJO-ABGQGECKSA-N
XLogP1.69
TPSA204.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(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-[methyl-[(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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 142470781) is [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(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-[methyl-[(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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@@H](c1ccccc1)N(C)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QEBNFPZIBBFQJO-ABGQGECKSA-N. The full InChI is InChI=1S/C20H27ClN6O8P2/c1-11(12-6-4-3-5-7-12)26(2)18-15-19(23-20(21)22-18)27(25-24-15)14-8-13(16(28)17(14)29)9-35-37(33,34)10-36(30,31)32/h3-7,11,13-14,16-17,28-29H,8-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,13+,14+,16+,17-/m0/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 576.87 g/mol, XLogP of 1.69, 9 rotatable bonds, 5 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-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 142470781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).