(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C19H20N6O5 — CID 10573716

IUPAC(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20N6O5/c1-2-20-18(29)14-12(26)13(27)19(30-14)25-9-23-11-15(21-8-22-16(11)25)24-17(28)10-6-4-3-5-7-10/h3-9,12-14,19,26-27H,2H2,1H3,(H,20,29)(H,21,22,24,28)/t12-,13+,14-,19+/m0/s1
InChIKeyQBLSLPHSICILCF-SSHHRWTQSA-N
MW412.41 g/mol
LogP-0.17
Rot. Bonds5

About (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10573716) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10573716
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20N6O5/c1-2-20-18(29)14-12(26)13(27)19(30-14)25-9-23-11-15(21-8-22-16(11)25)24-17(28)10-6-4-3-5-7-10/h3-9,12-14,19,26-27H,2H2,1H3,(H,20,29)(H,21,22,24,28)/t12-,13+,14-,19+/m0/s1
InChIKeyQBLSLPHSICILCF-SSHHRWTQSA-N
XLogP-0.17
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10573716) is (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is QBLSLPHSICILCF-SSHHRWTQSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-2-20-18(29)14-12(26)13(27)19(30-14)25-9-23-11-15(21-8-22-16(11)25)24-17(28)10-6-4-3-5-7-10/h3-9,12-14,19,26-27H,2H2,1H3,(H,20,29)(H,21,22,24,28)/t12-,13+,14-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 412.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10573716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).