[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate

C21H21N5O7 — CID 86647759

IUPAC[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
SMILESC#CCNc1ncnc2c1c(C#N)cn2[C@@H]1OC(COC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H21N5O7/c1-5-6-23-19-16-14(7-22)8-26(20(16)25-10-24-19)21-18(32-13(4)29)17(31-12(3)28)15(33-21)9-30-11(2)27/h1,8,10,15,17-18,21H,6,9H2,2-4H3,(H,23,24,25)/t15?,17?,18-,21-/m1/s1
InChIKeyPOVDSXUVPDRWHQ-IXOLTIFKSA-N
MW455.43 g/mol
LogP0.67
Rot. Bonds7

About [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate

[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate (PubChem CID 86647759) has the molecular formula C21H21N5O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
PubChem CID86647759
Molecular FormulaC21H21N5O7
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC Name[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
SMILESC#CCNc1ncnc2c1c(C#N)cn2[C@@H]1OC(COC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H21N5O7/c1-5-6-23-19-16-14(7-22)8-26(20(16)25-10-24-19)21-18(32-13(4)29)17(31-12(3)28)15(33-21)9-30-11(2)27/h1,8,10,15,17-18,21H,6,9H2,2-4H3,(H,23,24,25)/t15?,17?,18-,21-/m1/s1
InChIKeyPOVDSXUVPDRWHQ-IXOLTIFKSA-N
XLogP0.67
TPSA154.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate
CID 86608929
[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10719787
[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 91131378
[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 173079242
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 11227452
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
CID 10673420

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate (CID 86647759) is [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate is C#CCNc1ncnc2c1c(C#N)cn2[C@@H]1OC(COC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The InChIKey is POVDSXUVPDRWHQ-IXOLTIFKSA-N. The full InChI is InChI=1S/C21H21N5O7/c1-5-6-23-19-16-14(7-22)8-26(20(16)25-10-24-19)21-18(32-13(4)29)17(31-12(3)28)15(33-21)9-30-11(2)27/h1,8,10,15,17-18,21H,6,9H2,2-4H3,(H,23,24,25)/t15?,17?,18-,21-/m1/s1.
What are the key properties of [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate has a molecular weight of 455.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 86647759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).