[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate

C35H35F3N6O7S2 — CID 129130965

IUPAC[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate
SMILESCSSCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)O[C@@H]1CO
InChIInChI=1S/C35H35F3N6O7S2/c1-21(2)30(46)41-33-40-29-28(31(42-33)51-34(48)44(23-12-6-4-7-13-23)24-14-8-5-9-15-24)22(11-10-16-39-32(47)35(36,37)38)18-43(29)27-17-25(26(19-45)50-27)49-20-53-52-3/h4-9,12-15,18,21,25-27,45H,16-17,19-20H2,1-3H3,(H,39,47)(H,40,41,42,46)/t25-,26+,27+/m0/s1
InChIKeyZSFLFUFIALLZKE-OYUWMTPXSA-N
MW772.83 g/mol
LogP6.03
Rot. Bonds12

About [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate

[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate (PubChem CID 129130965) has the molecular formula C35H35F3N6O7S2 and a molecular weight of 772.83 g/mol. Its IUPAC name is [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate
PubChem CID129130965
Molecular FormulaC35H35F3N6O7S2
Molecular Weight772.83 g/mol
Exact Mass772.20
IUPAC Name[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate
SMILESCSSCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)O[C@@H]1CO
InChIInChI=1S/C35H35F3N6O7S2/c1-21(2)30(46)41-33-40-29-28(31(42-33)51-34(48)44(23-12-6-4-7-13-23)24-14-8-5-9-15-24)22(11-10-16-39-32(47)35(36,37)38)18-43(29)27-17-25(26(19-45)50-27)49-20-53-52-3/h4-9,12-15,18,21,25-27,45H,16-17,19-20H2,1-3H3,(H,39,47)(H,40,41,42,46)/t25-,26+,27+/m0/s1
InChIKeyZSFLFUFIALLZKE-OYUWMTPXSA-N
XLogP6.03
TPSA157.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.83
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate?
The IUPAC name of [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate (CID 129130965) is [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate?
The canonical SMILES for [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate is CSSCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(=O)C(C)C)nc32)O[C@@H]1CO.
What is the InChIKey of [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate?
The InChIKey is ZSFLFUFIALLZKE-OYUWMTPXSA-N. The full InChI is InChI=1S/C35H35F3N6O7S2/c1-21(2)30(46)41-33-40-29-28(31(42-33)51-34(48)44(23-12-6-4-7-13-23)24-14-8-5-9-15-24)22(11-10-16-39-32(47)35(36,37)38)18-43(29)27-17-25(26(19-45)50-27)49-20-53-52-3/h4-9,12-15,18,21,25-27,45H,16-17,19-20H2,1-3H3,(H,39,47)(H,40,41,42,46)/t25-,26+,27+/m0/s1.
What are the key properties of [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate?
[7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate has a molecular weight of 772.83 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-4-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 129130965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).