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

C26H26N10O6S — CID 130246479

IUPAC4-[[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
SMILESO=C1CN(c2nc(Nc3ccn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c(=O)n3)c3ncn(Cc4nc5ccccc5s4)c3n2)CCN1
InChIInChI=1S/C26H26N10O6S/c37-11-14-20(39)21(40)24(42-14)36-7-5-16(31-26(36)41)30-22-19-23(33-25(32-22)34-8-6-27-17(38)9-34)35(12-28-19)10-18-29-13-3-1-2-4-15(13)43-18/h1-5,7,12,14,20-21,24,37,39-40H,6,8-11H2,(H,27,38)(H,30,31,32,33,41)/t14-,20-,21-,24?/m1/s1
InChIKeyKKVPXQIVKDZERU-WUXFEECKSA-N
MW606.63 g/mol
LogP-0.67
Rot. Bonds7

About 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

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 (PubChem CID 130246479) has the molecular formula C26H26N10O6S and a molecular weight of 606.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID130246479
Molecular FormulaC26H26N10O6S
Molecular Weight606.63 g/mol
Exact Mass606.18
IUPAC Name4-[[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
SMILESO=C1CN(c2nc(Nc3ccn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c(=O)n3)c3ncn(Cc4nc5ccccc5s4)c3n2)CCN1
InChIInChI=1S/C26H26N10O6S/c37-11-14-20(39)21(40)24(42-14)36-7-5-16(31-26(36)41)30-22-19-23(33-25(32-22)34-8-6-27-17(38)9-34)35(12-28-19)10-18-29-13-3-1-2-4-15(13)43-18/h1-5,7,12,14,20-21,24,37,39-40H,6,8-11H2,(H,27,38)(H,30,31,32,33,41)/t14-,20-,21-,24?/m1/s1
InChIKeyKKVPXQIVKDZERU-WUXFEECKSA-N
XLogP-0.67
TPSA205.67 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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
4-anilino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 58192982
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848320
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(4-methylanilino)pyrimidin-2-one
CID 10404573
2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxolane-3,4-diol
CID 73242032
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
CID 130246446
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN(c2nc(Nc3ccn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c(=O)n3)c3ncn(Cc4nc5ccccc5s4)c3n2)CCN1.
What is the InChIKey of 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?
The InChIKey is KKVPXQIVKDZERU-WUXFEECKSA-N. The full InChI is InChI=1S/C26H26N10O6S/c37-11-14-20(39)21(40)24(42-14)36-7-5-16(31-26(36)41)30-22-19-23(33-25(32-22)34-8-6-27-17(38)9-34)35(12-28-19)10-18-29-13-3-1-2-4-15(13)43-18/h1-5,7,12,14,20-21,24,37,39-40H,6,8-11H2,(H,27,38)(H,30,31,32,33,41)/t14-,20-,21-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.63 g/mol, XLogP of -0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130246479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).