(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

C14H19N5O5 — CID 135801427

IUPAC(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
SMILESC[C@H]1C[C@H](O)n2c(nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c2=O)N1
InChIInChI=1S/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,10+/m0/s1
InChIKeyDKBDYPZFCQIHPX-GENCIFFESA-N
MW337.34 g/mol
LogP-1.07
Rot. Bonds2

About (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

(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 (PubChem CID 135801427) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135801427
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name(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
SMILESC[C@H]1C[C@H](O)n2c(nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c2=O)N1
InChIInChI=1S/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,10+/m0/s1
InChIKeyDKBDYPZFCQIHPX-GENCIFFESA-N
XLogP-1.07
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
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-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
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136744464
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H](O)n2c(nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c2=O)N1.
What is the InChIKey of (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?
The InChIKey is DKBDYPZFCQIHPX-GENCIFFESA-N. The full InChI is InChI=1S/C14H19N5O5/c1-6-2-9(22)19-13(23)11-12(17-14(19)16-6)18(5-15-11)10-3-7(21)8(4-20)24-10/h5-10,20-22H,2-4H2,1H3,(H,16,17)/t6-,7-,8+,9-,10+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.34 g/mol, XLogP of -1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135801427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).