methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C21H25N5O10 — CID 136830249

IUPACmethyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c12
InChIInChI=1S/C21H25N5O10/c1-8(27)22-15-16(35-11(4)30)13(7-34-10(3)29)36-19(15)26-6-12(20(32)33-5)14-17(26)24-21(23-9(2)28)25-18(14)31/h6,13,15-16,19H,7H2,1-5H3,(H,22,27)(H2,23,24,25,28,31)/t13-,15+,16-,19-/m1/s1
InChIKeyQPNHYZKKUFWFQR-PSFFPDNBSA-N
MW507.46 g/mol
LogP-0.63
Rot. Bonds7

About methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 136830249) has the molecular formula C21H25N5O10 and a molecular weight of 507.46 g/mol. Its IUPAC name is methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID136830249
Molecular FormulaC21H25N5O10
Molecular Weight507.46 g/mol
Exact Mass507.16
IUPAC Namemethyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c12
InChIInChI=1S/C21H25N5O10/c1-8(27)22-15-16(35-11(4)30)13(7-34-10(3)29)36-19(15)26-6-12(20(32)33-5)14-17(26)24-21(23-9(2)28)25-18(14)31/h6,13,15-16,19H,7H2,1-5H3,(H,22,27)(H2,23,24,25,28,31)/t13-,15+,16-,19-/m1/s1
InChIKeyQPNHYZKKUFWFQR-PSFFPDNBSA-N
XLogP-0.63
TPSA197.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 136738133
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 162937831
[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 147221152
[(2R,3R,4R,5R)-3-acetyloxy-5-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]methyl acetate
CID 135610475
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-(hydroxymethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669023
[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate
CID 136775486
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 136830249) is methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2nc(NC(C)=O)[nH]c(=O)c12.
What is the InChIKey of methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QPNHYZKKUFWFQR-PSFFPDNBSA-N. The full InChI is InChI=1S/C21H25N5O10/c1-8(27)22-15-16(35-11(4)30)13(7-34-10(3)29)36-19(15)26-6-12(20(32)33-5)14-17(26)24-21(23-9(2)28)25-18(14)31/h6,13,15-16,19H,7H2,1-5H3,(H,22,27)(H2,23,24,25,28,31)/t13-,15+,16-,19-/m1/s1.
What are the key properties of methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 507.46 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 136830249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).