[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid

C23H34ClN4O11P — CID 155579908

IUPAC[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid
SMILESCCOC(=O)COCC(CO)(OC[C@H]1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C23H34ClN4O11P/c1-2-37-17(30)10-36-12-23(11-29,40(33,34)35)38-9-16-18(31)19(32)20(39-16)14-7-8-15-21(25-13-5-3-4-6-13)26-22(24)27-28(14)15/h7-8,13,16,18-20,29,31-32H,2-6,9-12H2,1H3,(H,25,26,27)(H2,33,34,35)/t16-,18-,19-,20+,23?/m1/s1
InChIKeyOJZRSTODBSTGNA-XLZMWPDRSA-N
MW608.97 g/mol
LogP0.36
Rot. Bonds13

About [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid (PubChem CID 155579908) has the molecular formula C23H34ClN4O11P and a molecular weight of 608.97 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid
PubChem CID155579908
Molecular FormulaC23H34ClN4O11P
Molecular Weight608.97 g/mol
Exact Mass608.17
IUPAC Name[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid
SMILESCCOC(=O)COCC(CO)(OC[C@H]1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C23H34ClN4O11P/c1-2-37-17(30)10-36-12-23(11-29,40(33,34)35)38-9-16-18(31)19(32)20(39-16)14-7-8-15-21(25-13-5-3-4-6-13)26-22(24)27-28(14)15/h7-8,13,16,18-20,29,31-32H,2-6,9-12H2,1H3,(H,25,26,27)(H2,33,34,35)/t16-,18-,19-,20+,23?/m1/s1
InChIKeyOJZRSTODBSTGNA-XLZMWPDRSA-N
XLogP0.36
TPSA214.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid (CID 155579908) is [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid is CCOC(=O)COCC(CO)(OC[C@H]1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?
The InChIKey is OJZRSTODBSTGNA-XLZMWPDRSA-N. The full InChI is InChI=1S/C23H34ClN4O11P/c1-2-37-17(30)10-36-12-23(11-29,40(33,34)35)38-9-16-18(31)19(32)20(39-16)14-7-8-15-21(25-13-5-3-4-6-13)26-22(24)27-28(14)15/h7-8,13,16,18-20,29,31-32H,2-6,9-12H2,1H3,(H,25,26,27)(H2,33,34,35)/t16-,18-,19-,20+,23?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 608.97 g/mol, XLogP of 0.36, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 155579908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).