[3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate

C26H29FN7O6P — CID 169279440

About [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate

[3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate (PubChem CID 169279440) has the molecular formula C26H29FN7O6P and a molecular weight of 585.53 g/mol. Its IUPAC name is [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate.

Molecular Properties

• Compound Name: [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate
• PubChem CID: 169279440
• Molecular Formula: C26H29FN7O6P
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.19
• IUPAC Name: [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate
• SMILES: Nc1nn(COC(=O)NCCOP(=O)(O)O)c2ccc([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc12
• InChI: InChI=1S/C26H29FN7O6P/c27-17-9-18-16(10-30-32-18)22-20-12-1-2-13(7-12)21(20)23(31-24(17)22)14-3-4-19-15(8-14)25(28)33-34(19)11-39-26(35)29-5-6-40-41(36,37)38/h3-4,8-10,12-13,20-21,23,31H,1-2,5-7,11H2,(H2,28,33)(H,29,35)(H,30,32)(H2,36,37,38)/t12?,13?,20-,21+,23-/m0/s1
• InChIKey: XMPRVIKWWBSPAW-PPGGPJAGSA-N
• XLogP: 3.72
• TPSA: 189.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate?

The IUPAC name of [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate (CID 169279440) is [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate.

What is the SMILES notation for [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate?

The canonical SMILES for [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate is Nc1nn(COC(=O)NCCOP(=O)(O)O)c2ccc([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc12.

What is the InChIKey of [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate?

The InChIKey is XMPRVIKWWBSPAW-PPGGPJAGSA-N. The full InChI is InChI=1S/C26H29FN7O6P/c27-17-9-18-16(10-30-32-18)22-20-12-1-2-13(7-12)21(20)23(31-24(17)22)14-3-4-19-15(8-14)25(28)33-34(19)11-39-26(35)29-5-6-40-41(36,37)38/h3-4,8-10,12-13,20-21,23,31H,1-2,5-7,11H2,(H2,28,33)(H,29,35)(H,30,32)(H2,36,37,38)/t12?,13?,20-,21+,23-/m0/s1.

What are the key properties of [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate?

[3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate has a molecular weight of 585.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate is sourced from PubChem (CID 169279440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).