cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H39N6O8P — CID 126719226

About cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126719226) has the molecular formula C28H39N6O8P and a molecular weight of 618.63 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126719226
• Molecular Formula: C28H39N6O8P
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.26
• IUPAC Name: cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=NC[C@@]1(C2(C)CC=C3C(N)=NC=NN32)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H39N6O8P/c1-18(26(37)40-19-9-7-8-10-19)33-43(38,42-20-11-5-4-6-12-20)39-15-22-23(35)24(36)28(41-22,16-30-3)27(2)14-13-21-25(29)31-17-32-34(21)27/h4-6,11-13,17-19,22-24,35-36H,3,7-10,14-16H2,1-2H3,(H,33,38)(H2,29,31,32)/t18-,22+,23+,24+,27?,28+,43?/m0/s1
• InChIKey: OCUCLTGMKIUSOT-SYLLMELCSA-N
• XLogP: 1.88
• TPSA: 189.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126719226) is cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=NC[C@@]1(C2(C)CC=C3C(N)=NC=NN32)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OCUCLTGMKIUSOT-SYLLMELCSA-N. The full InChI is InChI=1S/C28H39N6O8P/c1-18(26(37)40-19-9-7-8-10-19)33-43(38,42-20-11-5-4-6-12-20)39-15-22-23(35)24(36)28(41-22,16-30-3)27(2)14-13-21-25(29)31-17-32-34(21)27/h4-6,11-13,17-19,22-24,35-36H,3,7-10,14-16H2,1-2H3,(H,33,38)(H2,29,31,32)/t18-,22+,23+,24+,27?,28+,43?/m0/s1.

What are the key properties of cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 618.63 g/mol, XLogP of 1.88, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-7-methyl-6H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126719226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).