1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one

C19H27N5O5 — CID 15509464

IUPAC1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one
SMILESCCCCCC(=O)CC1C(O)N=C2c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3N=CN21
InChIInChI=1S/C19H27N5O5/c1-2-3-4-5-11(26)6-12-19(28)22-18-16-17(21-10-23(12)18)24(9-20-16)15-7-13(27)14(8-25)29-15/h9-10,12-15,19,25,27-28H,2-8H2,1H3/t12?,13-,14+,15+,19?/m0/s1
InChIKeyKARPIAYTHBWGCN-LMMISXJQSA-N
MW405.46 g/mol
LogP0.49
Rot. Bonds8

About 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one

1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one (PubChem CID 15509464) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one.

Molecular Properties

Compound Name1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one
PubChem CID15509464
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one
SMILESCCCCCC(=O)CC1C(O)N=C2c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3N=CN21
InChIInChI=1S/C19H27N5O5/c1-2-3-4-5-11(26)6-12-19(28)22-18-16-17(21-10-23(12)18)24(9-20-16)15-7-13(27)14(8-25)29-15/h9-10,12-15,19,25,27-28H,2-8H2,1H3/t12?,13-,14+,15+,19?/m0/s1
InChIKeyKARPIAYTHBWGCN-LMMISXJQSA-N
XLogP0.49
TPSA132.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
ethane;5-(4-ethyl-5-methylimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176926407
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)-1,3,5-triazin-2-one
CID 123274852
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
1-[5-fluoro-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethyl heptanoate
CID 67846483
3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol
CID 118314577
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
6-amino-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 131850230
5-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbohydrazide
CID 10563073
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016

Frequently Asked Questions

What is the IUPAC name of 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one?
The IUPAC name of 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one (CID 15509464) is 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one.
What is the SMILES notation for 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one?
The canonical SMILES for 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one is CCCCCC(=O)CC1C(O)N=C2c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3N=CN21.
What is the InChIKey of 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one?
The InChIKey is KARPIAYTHBWGCN-LMMISXJQSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-2-3-4-5-11(26)6-12-19(28)22-18-16-17(21-10-23(12)18)24(9-20-16)15-7-13(27)14(8-25)29-15/h9-10,12-15,19,25,27-28H,2-8H2,1H3/t12?,13-,14+,15+,19?/m0/s1.
What are the key properties of 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one?
1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one has a molecular weight of 405.46 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydroimidazo[2,1-f]purin-7-yl]heptan-2-one is sourced from PubChem (CID 15509464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).