1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate

C25H31N6O17P3 — CID 10147221

About 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate

1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate (PubChem CID 10147221) has the molecular formula C25H31N6O17P3 and a molecular weight of 780.47 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate
• PubChem CID: 10147221
• Molecular Formula: C25H31N6O17P3
• Molecular Weight: 780.47 g/mol
• Exact Mass: 780.10
• IUPAC Name: 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate
• SMILES: COCO[C@H]1C[C@H](n2cc(C#CCNC(=O)OC(C)c3ccccc3[N+](=O)[O-])c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C25H31N6O17P3/c1-15(17-7-3-4-8-18(17)31(33)34)45-25(32)27-9-5-6-16-11-30(24-22(16)23(26)28-13-29-24)21-10-19(43-14-42-2)20(46-21)12-44-50(38,39)48-51(40,41)47-49(35,36)37/h3-4,7-8,11,13,15,19-21H,9-10,12,14H2,1-2H3,(H,27,32)(H,38,39)(H,40,41)(H2,26,28,29)(H2,35,36,37)/t15?,19-,20+,21+/m0/s1
• InChIKey: BAWOVDIHVKKSGF-OXSFGDBXSA-N
• XLogP: 2.38
• TPSA: 325.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate?

The IUPAC name of 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate (CID 10147221) is 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate.

What is the SMILES notation for 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate?

The canonical SMILES for 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate is COCO[C@H]1C[C@H](n2cc(C#CCNC(=O)OC(C)c3ccccc3[N+](=O)[O-])c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate?

The InChIKey is BAWOVDIHVKKSGF-OXSFGDBXSA-N. The full InChI is InChI=1S/C25H31N6O17P3/c1-15(17-7-3-4-8-18(17)31(33)34)45-25(32)27-9-5-6-16-11-30(24-22(16)23(26)28-13-29-24)21-10-19(43-14-42-2)20(46-21)12-44-50(38,39)48-51(40,41)47-49(35,36)37/h3-4,7-8,11,13,15,19-21H,9-10,12,14H2,1-2H3,(H,27,32)(H,38,39)(H,40,41)(H2,26,28,29)(H2,35,36,37)/t15?,19-,20+,21+/m0/s1.

What are the key properties of 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate?

1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate has a molecular weight of 780.47 g/mol, XLogP of 2.38, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-nitrophenyl)ethyl N-[3-[4-amino-7-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methoxymethoxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 10147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).