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

C20H28ClN4O10P — CID 155579906

IUPAC2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid
SMILESCOCC(OCC1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C20H28ClN4O10P/c1-33-9-20(18(28)29,36(30,31)32)34-8-13-14(26)15(27)16(35-13)11-6-7-12-17(22-10-4-2-3-5-10)23-19(21)24-25(11)12/h6-7,10,13-16,26-27H,2-5,8-9H2,1H3,(H,28,29)(H,22,23,24)(H2,30,31,32)/t13?,14-,15-,16+,20?/m1/s1
InChIKeyRTFMXYSWJDJECT-QXTOKDQQSA-N
MW550.89 g/mol
LogP0.52
Rot. Bonds10

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

2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid (PubChem CID 155579906) has the molecular formula C20H28ClN4O10P and a molecular weight of 550.89 g/mol. Its IUPAC name is 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid
PubChem CID155579906
Molecular FormulaC20H28ClN4O10P
Molecular Weight550.89 g/mol
Exact Mass550.12
IUPAC Name2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid
SMILESCOCC(OCC1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C20H28ClN4O10P/c1-33-9-20(18(28)29,36(30,31)32)34-8-13-14(26)15(27)16(35-13)11-6-7-12-17(22-10-4-2-3-5-10)23-19(21)24-25(11)12/h6-7,10,13-16,26-27H,2-5,8-9H2,1H3,(H,28,29)(H,22,23,24)(H2,30,31,32)/t13?,14-,15-,16+,20?/m1/s1
InChIKeyRTFMXYSWJDJECT-QXTOKDQQSA-N
XLogP0.52
TPSA205.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid?
The IUPAC name of 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid (CID 155579906) is 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid.
What is the SMILES notation for 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid?
The canonical SMILES for 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid is COCC(OCC1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid?
The InChIKey is RTFMXYSWJDJECT-QXTOKDQQSA-N. The full InChI is InChI=1S/C20H28ClN4O10P/c1-33-9-20(18(28)29,36(30,31)32)34-8-13-14(26)15(27)16(35-13)11-6-7-12-17(22-10-4-2-3-5-10)23-19(21)24-25(11)12/h6-7,10,13-16,26-27H,2-5,8-9H2,1H3,(H,28,29)(H,22,23,24)(H2,30,31,32)/t13?,14-,15-,16+,20?/m1/s1.
What are the key properties of 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid?
2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid has a molecular weight of 550.89 g/mol, XLogP of 0.52, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-methoxy-2-phosphonopropanoic acid is sourced from PubChem (CID 155579906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).