tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate

C43H60N7O21P3 — CID 164986020

About tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate

tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate (PubChem CID 164986020) has the molecular formula C43H60N7O21P3 and a molecular weight of 1103.90 g/mol. Its IUPAC name is tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate
• PubChem CID: 164986020
• Molecular Formula: C43H60N7O21P3
• Molecular Weight: 1103.90 g/mol
• Exact Mass: 1103.31
• IUPAC Name: tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate
• SMILES: C=CCOC(COc1cccc(C(=O)CCCC(=O)C(CCNC(C)=O)NC(=O)OC(C)(C)C)c1)OCC(=O)NCC#Cc1cn(C2C[C@H](OC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C43H60N7O21P3/c1-7-19-64-38(25-65-30-13-8-11-28(20-30)32(52)14-9-15-33(53)31(16-18-45-27(2)51)49-42(55)69-43(3,4)5)66-24-36(54)46-17-10-12-29-22-50(41-39(29)40(44)47-26-48-41)37-21-34(63-6)35(68-37)23-67-73(59,60)71-74(61,62)70-72(56,57)58/h7-8,11,13,20,22,26,31,34-35,37-38H,1,9,14-19,21,23-25H2,2-6H3,(H,45,51)(H,46,54)(H,49,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t31?,34-,35+,37?,38?/m0/s1
• InChIKey: ZUMZLFYQARZTCV-XXOFNANUSA-N
• XLogP: 3.09
• TPSA: 393.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.90
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate (CID 164986020) is tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate is C=CCOC(COc1cccc(C(=O)CCCC(=O)C(CCNC(C)=O)NC(=O)OC(C)(C)C)c1)OCC(=O)NCC#Cc1cn(C2C[C@H](OC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate?

The InChIKey is ZUMZLFYQARZTCV-XXOFNANUSA-N. The full InChI is InChI=1S/C43H60N7O21P3/c1-7-19-64-38(25-65-30-13-8-11-28(20-30)32(52)14-9-15-33(53)31(16-18-45-27(2)51)49-42(55)69-43(3,4)5)66-24-36(54)46-17-10-12-29-22-50(41-39(29)40(44)47-26-48-41)37-21-34(63-6)35(68-37)23-67-73(59,60)71-74(61,62)70-72(56,57)58/h7-8,11,13,20,22,26,31,34-35,37-38H,1,9,14-19,21,23-25H2,2-6H3,(H,45,51)(H,46,54)(H,49,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t31?,34-,35+,37?,38?/m0/s1.

What are the key properties of tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate?

tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate has a molecular weight of 1103.90 g/mol, XLogP of 3.09, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-acetamido-8-[3-[2-[2-[3-[4-amino-7-[(4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]phenyl]-4,8-dioxooctan-3-yl]carbamate is sourced from PubChem (CID 164986020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).