[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C20H24N8O4 — CID 51360285

IUPAC[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24N8O4/c21-17-13-18(24-10-23-17)28(11-25-13)20-15(30)14(29)16(32-20)19(31)27-7-5-26(6-8-27)9-12-3-1-2-4-22-12/h1-4,10-11,14-16,20,29-30H,5-9H2,(H2,21,23,24)/t14-,15+,16-,20+/m0/s1
InChIKeyFHRYWWABZSFWHZ-KSVNGYGVSA-N
MW440.46 g/mol
LogP-1.23
Rot. Bonds4

About [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 51360285) has the molecular formula C20H24N8O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID51360285
Molecular FormulaC20H24N8O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24N8O4/c21-17-13-18(24-10-23-17)28(11-25-13)20-15(30)14(29)16(32-20)19(31)27-7-5-26(6-8-27)9-12-3-1-2-4-22-12/h1-4,10-11,14-16,20,29-30H,5-9H2,(H2,21,23,24)/t14-,15+,16-,20+/m0/s1
InChIKeyFHRYWWABZSFWHZ-KSVNGYGVSA-N
XLogP-1.23
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-piperidin-1-ylmethanone
CID 46875958
1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 110154054
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
CID 69380203
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxolane-2-carboxamide
CID 51360247

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 51360285) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FHRYWWABZSFWHZ-KSVNGYGVSA-N. The full InChI is InChI=1S/C20H24N8O4/c21-17-13-18(24-10-23-17)28(11-25-13)20-15(30)14(29)16(32-20)19(31)27-7-5-26(6-8-27)9-12-3-1-2-4-22-12/h1-4,10-11,14-16,20,29-30H,5-9H2,(H2,21,23,24)/t14-,15+,16-,20+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 440.46 g/mol, XLogP of -1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51360285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).