4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C26H27N9O5S — CID 130246240

IUPAC4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(Nc2nc(N3CCCC3)c3ncn(Cc4nc5ccccc5s4)c3n2)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27N9O5S/c36-12-15-20(37)21(38)24(40-15)35-10-7-17(30-26(35)39)29-25-31-22(33-8-3-4-9-33)19-23(32-25)34(13-27-19)11-18-28-14-5-1-2-6-16(14)41-18/h1-2,5-7,10,13,15,20-21,24,36-38H,3-4,8-9,11-12H2,(H,29,30,31,32,39)/t15-,20-,21-,24?/m1/s1
InChIKeyFHSLJJLDCPIRFR-HUBYDXJUSA-N
MW577.63 g/mol
LogP1.00
Rot. Bonds7

About 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 130246240) has the molecular formula C26H27N9O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID130246240
Molecular FormulaC26H27N9O5S
Molecular Weight577.63 g/mol
Exact Mass577.19
IUPAC Name4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(Nc2nc(N3CCCC3)c3ncn(Cc4nc5ccccc5s4)c3n2)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27N9O5S/c36-12-15-20(37)21(38)24(40-15)35-10-7-17(30-26(35)39)29-25-31-22(33-8-3-4-9-33)19-23(32-25)34(13-27-19)11-18-28-14-5-1-2-6-16(14)41-18/h1-2,5-7,10,13,15,20-21,24,36-38H,3-4,8-9,11-12H2,(H,29,30,31,32,39)/t15-,20-,21-,24?/m1/s1
InChIKeyFHSLJJLDCPIRFR-HUBYDXJUSA-N
XLogP1.00
TPSA176.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-[[9-(1,3-benzothiazol-2-ylmethyl)-2-(3-oxopiperazin-1-yl)purin-6-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 130246479
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-phenyltriazol-1-yl)-6-piperidin-1-ylpurin-9-yl]oxolane-3,4-diol
CID 102429604
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
CID 10404573
2-[(2-iodo-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]-1,3-benzothiazole
CID 130246570
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59035052
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
CID 130246491
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethylamino)pyrimidin-2-one
CID 22838636
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
CID 10087535

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 130246240) is 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(Nc2nc(N3CCCC3)c3ncn(Cc4nc5ccccc5s4)c3n2)ccn1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is FHSLJJLDCPIRFR-HUBYDXJUSA-N. The full InChI is InChI=1S/C26H27N9O5S/c36-12-15-20(37)21(38)24(40-15)35-10-7-17(30-26(35)39)29-25-31-22(33-8-3-4-9-33)19-23(32-25)34(13-27-19)11-18-28-14-5-1-2-6-16(14)41-18/h1-2,5-7,10,13,15,20-21,24,36-38H,3-4,8-9,11-12H2,(H,29,30,31,32,39)/t15-,20-,21-,24?/m1/s1.
What are the key properties of 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 577.63 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 130246240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).