(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol

C18H20N6O4 — CID 135976468

IUPAC(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
SMILES[H]/N=c1\nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@H](c1ccccc1)N2
InChIInChI=1S/C18H20N6O4/c19-18-22-16-12(15-21-10(6-23(15)18)9-4-2-1-3-5-9)20-8-24(16)17-14(27)13(26)11(7-25)28-17/h1-5,8,10-11,13-14,17,19,21,25-27H,6-7H2/b19-18+/t10-,11+,13+,14+,17?/m1/s1
InChIKeySLLHCRADEZWNNN-BSRQQJTOSA-N
MW384.40 g/mol
LogP-0.51
Rot. Bonds3

About (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol

(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol (PubChem CID 135976468) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
PubChem CID135976468
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol
SMILES[H]/N=c1\nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@H](c1ccccc1)N2
InChIInChI=1S/C18H20N6O4/c19-18-22-16-12(15-21-10(6-23(15)18)9-4-2-1-3-5-9)20-8-24(16)17-14(27)13(26)11(7-25)28-17/h1-5,8,10-11,13-14,17,19,21,25-27H,6-7H2/b19-18+/t10-,11+,13+,14+,17?/m1/s1
InChIKeySLLHCRADEZWNNN-BSRQQJTOSA-N
XLogP-0.51
TPSA141.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
(2R,3R,4S,5R)-2-(2,6-diphenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11058553
(2R,3R,4S,5R)-2-(2-bromo-6-phenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10949556
(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
(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
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purin-2-one
CID 15216863

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol (CID 135976468) is (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol is [H]/N=c1\nc2c(ncn2C2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@H](c1ccccc1)N2.
What is the InChIKey of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
The InChIKey is SLLHCRADEZWNNN-BSRQQJTOSA-N. The full InChI is InChI=1S/C18H20N6O4/c19-18-22-16-12(15-21-10(6-23(15)18)9-4-2-1-3-5-9)20-8-24(16)17-14(27)13(26)11(7-25)28-17/h1-5,8,10-11,13-14,17,19,21,25-27H,6-7H2/b19-18+/t10-,11+,13+,14+,17?/m1/s1.
What are the key properties of (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol?
(2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol has a molecular weight of 384.40 g/mol, XLogP of -0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(hydroxymethyl)-5-[(8S)-5-imino-8-phenyl-8,9-dihydro-7H-imidazo[2,1-f]purin-3-yl]oxolane-3,4-diol is sourced from PubChem (CID 135976468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).