2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate

C25H33N4O8P — CID 170197538

IUPAC2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate
SMILES[H]/N=c1/c2ccc([C@H]3CC[C@@H](COC(=O)OCC(C)(C)C)O3)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C25H33N4O8P/c1-25(2,3)15-34-24(30)33-14-19-9-12-22(37-19)20-10-11-21-23(26)28(16-27-29(20)21)17-36-38(31,32)35-13-18-7-5-4-6-8-18/h4-8,10-11,16,19,22,26H,9,12-15,17H2,1-3H3,(H,31,32)/b26-23-/t19-,22+/m0/s1
InChIKeyNPVIFKMHXNGGLI-ZHQWXFPPSA-N
MW548.53 g/mol
LogP4.33
Rot. Bonds10

About 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate

2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate (PubChem CID 170197538) has the molecular formula C25H33N4O8P and a molecular weight of 548.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Name2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate
PubChem CID170197538
Molecular FormulaC25H33N4O8P
Molecular Weight548.53 g/mol
Exact Mass548.20
IUPAC Name2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate
SMILES[H]/N=c1/c2ccc([C@H]3CC[C@@H](COC(=O)OCC(C)(C)C)O3)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C25H33N4O8P/c1-25(2,3)15-34-24(30)33-14-19-9-12-22(37-19)20-10-11-21-23(26)28(16-27-29(20)21)17-36-38(31,32)35-13-18-7-5-4-6-8-18/h4-8,10-11,16,19,22,26H,9,12-15,17H2,1-3H3,(H,31,32)/b26-23-/t19-,22+/m0/s1
InChIKeyNPVIFKMHXNGGLI-ZHQWXFPPSA-N
XLogP4.33
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
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 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate?
The IUPAC name of 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate (CID 170197538) is 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate.
What is the SMILES notation for 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate?
The canonical SMILES for 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate is [H]/N=c1/c2ccc([C@H]3CC[C@@H](COC(=O)OCC(C)(C)C)O3)n2ncn1COP(=O)(O)OCc1ccccc1.
What is the InChIKey of 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate?
The InChIKey is NPVIFKMHXNGGLI-ZHQWXFPPSA-N. The full InChI is InChI=1S/C25H33N4O8P/c1-25(2,3)15-34-24(30)33-14-19-9-12-22(37-19)20-10-11-21-23(26)28(16-27-29(20)21)17-36-38(31,32)35-13-18-7-5-4-6-8-18/h4-8,10-11,16,19,22,26H,9,12-15,17H2,1-3H3,(H,31,32)/b26-23-/t19-,22+/m0/s1.
What are the key properties of 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate?
2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate has a molecular weight of 548.53 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl [(2S,5R)-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl carbonate is sourced from PubChem (CID 170197538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).