(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C21H23N7O6 — CID 10528311

IUPAC(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23N7O6/c1-3-22-19(32)16-14(30)15(31)20(34-16)28-9-25-13-17(23-8-24-18(13)28)27-21(33)26-12-6-4-11(5-7-12)10(2)29/h4-9,14-16,20,30-31H,3H2,1-2H3,(H,22,32)(H2,23,24,26,27,33)/t14-,15+,16-,20+/m0/s1
InChIKeyMDGCYCQCRVUEGF-KSVNGYGVSA-N
MW469.46 g/mol
LogP0.43
Rot. Bonds6

About (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10528311) has the molecular formula C21H23N7O6 and a molecular weight of 469.46 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10528311
Molecular FormulaC21H23N7O6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Name(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23N7O6/c1-3-22-19(32)16-14(30)15(31)20(34-16)28-9-25-13-17(23-8-24-18(13)28)27-21(33)26-12-6-4-11(5-7-12)10(2)29/h4-9,14-16,20,30-31H,3H2,1-2H3,(H,22,32)(H2,23,24,26,27,33)/t14-,15+,16-,20+/m0/s1
InChIKeyMDGCYCQCRVUEGF-KSVNGYGVSA-N
XLogP0.43
TPSA180.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10528311) is (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is MDGCYCQCRVUEGF-KSVNGYGVSA-N. The full InChI is InChI=1S/C21H23N7O6/c1-3-22-19(32)16-14(30)15(31)20(34-16)28-9-25-13-17(23-8-24-18(13)28)27-21(33)26-12-6-4-11(5-7-12)10(2)29/h4-9,14-16,20,30-31H,3H2,1-2H3,(H,22,32)(H2,23,24,26,27,33)/t14-,15+,16-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-[(4-acetylphenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10528311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).