N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C27H33F3N6O6S2 — CID 162605228

IUPACN-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESC=CCOC1=C(CO)O[C@@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(=O)[nH]c(N=CN(C)C)nc32)C1
InChIInChI=1S/C27H33F3N6O6S2/c1-6-9-41-18-11-20(42-19(18)13-37)36-12-17(21-22(36)33-25(34-23(21)38)32-15-35(4)5)8-7-10-40-16-43-44-26(2,3)14-31-24(39)27(28,29)30/h6,12,15,20,37H,1,9-11,13-14,16H2,2-5H3,(H,31,39)(H,33,34,38)/t20-/m1/s1
InChIKeyQIAOZKQDBBVBRB-HXUWFJFHSA-N
MW658.73 g/mol
LogP3.44
Rot. Bonds14

About N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 162605228) has the molecular formula C27H33F3N6O6S2 and a molecular weight of 658.73 g/mol. Its IUPAC name is N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID162605228
Molecular FormulaC27H33F3N6O6S2
Molecular Weight658.73 g/mol
Exact Mass658.19
IUPAC NameN-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESC=CCOC1=C(CO)O[C@@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(=O)[nH]c(N=CN(C)C)nc32)C1
InChIInChI=1S/C27H33F3N6O6S2/c1-6-9-41-18-11-20(42-19(18)13-37)36-12-17(21-22(36)33-25(34-23(21)38)32-15-35(4)5)8-7-10-40-16-43-44-26(2,3)14-31-24(39)27(28,29)30/h6,12,15,20,37H,1,9-11,13-14,16H2,2-5H3,(H,31,39)(H,33,34,38)/t20-/m1/s1
InChIKeyQIAOZKQDBBVBRB-HXUWFJFHSA-N
XLogP3.44
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 162605228) is N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is C=CCOC1=C(CO)O[C@@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(=O)[nH]c(N=CN(C)C)nc32)C1.
What is the InChIKey of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is QIAOZKQDBBVBRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33F3N6O6S2/c1-6-9-41-18-11-20(42-19(18)13-37)36-12-17(21-22(36)33-25(34-23(21)38)32-15-35(4)5)8-7-10-40-16-43-44-26(2,3)14-31-24(39)27(28,29)30/h6,12,15,20,37H,1,9-11,13-14,16H2,2-5H3,(H,31,39)(H,33,34,38)/t20-/m1/s1.
What are the key properties of N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 658.73 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(dimethylaminomethylideneamino)-7-[(2R)-5-(hydroxymethyl)-4-prop-2-enoxy-2,3-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162605228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).