(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide

C20H20N6O4 — CID 44598833

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)9-8-11-6-4-3-5-7-11)26(10-23-13)20-15(28)14(27)16(30-20)19(29)22-2/h3-7,10,14-16,20,27-28H,1-2H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
InChIKeyPAFSPMXSTBOTSN-KSVNGYGVSA-N
MW408.42 g/mol
LogP-0.37
Rot. Bonds3

About (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 44598833) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide
PubChem CID44598833
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)9-8-11-6-4-3-5-7-11)26(10-23-13)20-15(28)14(27)16(30-20)19(29)22-2/h3-7,10,14-16,20,27-28H,1-2H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
InChIKeyPAFSPMXSTBOTSN-KSVNGYGVSA-N
XLogP-0.37
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide (CID 44598833) is (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is PAFSPMXSTBOTSN-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)9-8-11-6-4-3-5-7-11)26(10-23-13)20-15(28)14(27)16(30-20)19(29)22-2/h3-7,10,14-16,20,27-28H,1-2H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 44598833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).