[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

C21H24ClN6O8P — CID 142587065

IUPAC[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
SMILESCN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H24ClN6O8P/c1-27(12-7-6-10-4-2-3-5-11(10)12)18-15-19(24-21(22)23-18)28(26-25-15)20-17(31)16(30)13(36-20)8-35-14(29)9-37(32,33)34/h2-5,12-13,16-17,20,30-31H,6-9H2,1H3,(H2,32,33,34)/t12-,13+,16+,17+,20+/m0/s1
InChIKeyBPVKTYWBOVDMBP-JDLZUTDUSA-N
MW554.88 g/mol
LogP0.34
Rot. Bonds7

About [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (PubChem CID 142587065) has the molecular formula C21H24ClN6O8P and a molecular weight of 554.88 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
PubChem CID142587065
Molecular FormulaC21H24ClN6O8P
Molecular Weight554.88 g/mol
Exact Mass554.11
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
SMILESCN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H24ClN6O8P/c1-27(12-7-6-10-4-2-3-5-11(10)12)18-15-19(24-21(22)23-18)28(26-25-15)20-17(31)16(30)13(36-20)8-35-14(29)9-37(32,33)34/h2-5,12-13,16-17,20,30-31H,6-9H2,1H3,(H2,32,33,34)/t12-,13+,16+,17+,20+/m0/s1
InChIKeyBPVKTYWBOVDMBP-JDLZUTDUSA-N
XLogP0.34
TPSA193.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (CID 142587065) is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?
The InChIKey is BPVKTYWBOVDMBP-JDLZUTDUSA-N. The full InChI is InChI=1S/C21H24ClN6O8P/c1-27(12-7-6-10-4-2-3-5-11(10)12)18-15-19(24-21(22)23-18)28(26-25-15)20-17(31)16(30)13(36-20)8-35-14(29)9-37(32,33)34/h2-5,12-13,16-17,20,30-31H,6-9H2,1H3,(H2,32,33,34)/t12-,13+,16+,17+,20+/m0/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid has a molecular weight of 554.88 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 142587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).