[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate

C21H24ClN5O10S — CID 162117225

IUPAC[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
SMILESCSc1nc(NC(=O)CCl)c2c([N+](=O)[O-])cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC(C)=O)c2n1
InChIInChI=1S/C21H24ClN5O10S/c1-9(28)34-8-13-16(35-10(2)29)21(4,37-11(3)30)19(36-13)26-7-12(27(32)33)15-17(23-14(31)6-22)24-20(38-5)25-18(15)26/h7,13,16,19H,6,8H2,1-5H3,(H,23,24,25,31)/t13-,16-,19?,21+/m1/s1
InChIKeyNAIATJVMRZVYMN-FLYRILDRSA-N
MW573.97 g/mol
LogP1.95
Rot. Bonds9

About [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate

[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate (PubChem CID 162117225) has the molecular formula C21H24ClN5O10S and a molecular weight of 573.97 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
PubChem CID162117225
Molecular FormulaC21H24ClN5O10S
Molecular Weight573.97 g/mol
Exact Mass573.09
IUPAC Name[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
SMILESCSc1nc(NC(=O)CCl)c2c([N+](=O)[O-])cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC(C)=O)c2n1
InChIInChI=1S/C21H24ClN5O10S/c1-9(28)34-8-13-16(35-10(2)29)21(4,37-11(3)30)19(36-13)26-7-12(27(32)33)15-17(23-14(31)6-22)24-20(38-5)25-18(15)26/h7,13,16,19H,6,8H2,1-5H3,(H,23,24,25,31)/t13-,16-,19?,21+/m1/s1
InChIKeyNAIATJVMRZVYMN-FLYRILDRSA-N
XLogP1.95
TPSA191.08 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate (CID 162117225) is [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate is CSc1nc(NC(=O)CCl)c2c([N+](=O)[O-])cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@]3(C)OC(C)=O)c2n1.
What is the InChIKey of [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is NAIATJVMRZVYMN-FLYRILDRSA-N. The full InChI is InChI=1S/C21H24ClN5O10S/c1-9(28)34-8-13-16(35-10(2)29)21(4,37-11(3)30)19(36-13)26-7-12(27(32)33)15-17(23-14(31)6-22)24-20(38-5)25-18(15)26/h7,13,16,19H,6,8H2,1-5H3,(H,23,24,25,31)/t13-,16-,19?,21+/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 573.97 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-2-methylsulfanyl-5-nitropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 162117225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).