(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one

C19H21N5O5 — CID 136778020

IUPAC(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SMILESO=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc2n1[C@H](O)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H21N5O5/c25-8-13-12(26)7-15(29-13)23-9-20-16-17(23)22-19-21-11(10-4-2-1-3-5-10)6-14(27)24(19)18(16)28/h1-5,9,11-15,25-27H,6-8H2,(H,21,22)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyXFIGAFSZASMHPC-VQJWOFKYSA-N
MW399.41 g/mol
LogP0.28
Rot. Bonds3

About (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one

(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one (PubChem CID 136778020) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one.

Molecular Properties

Compound Name(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
PubChem CID136778020
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SMILESO=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc2n1[C@H](O)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C19H21N5O5/c25-8-13-12(26)7-15(29-13)23-9-20-16-17(23)22-19-21-11(10-4-2-1-3-5-10)6-14(27)24(19)18(16)28/h1-5,9,11-15,25-27H,6-8H2,(H,21,22)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyXFIGAFSZASMHPC-VQJWOFKYSA-N
XLogP0.28
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one
CID 135813019
3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[1,2-a]purin-10-one
CID 154701352
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
CID 10761867
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The IUPAC name of (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one (CID 136778020) is (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one.
What is the SMILES notation for (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The canonical SMILES for (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one is O=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc2n1[C@H](O)C[C@@H](c1ccccc1)N2.
What is the InChIKey of (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The InChIKey is XFIGAFSZASMHPC-VQJWOFKYSA-N. The full InChI is InChI=1S/C19H21N5O5/c25-8-13-12(26)7-15(29-13)23-9-20-16-17(23)22-19-21-11(10-4-2-1-3-5-10)6-14(27)24(19)18(16)28/h1-5,9,11-15,25-27H,6-8H2,(H,21,22)/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one has a molecular weight of 399.41 g/mol, XLogP of 0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one is sourced from PubChem (CID 136778020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).