N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide

C18H18BN5O6 — CID 176801405

IUPACN-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3OB(c4ccccc4)OC32)c(=O)[nH]1
InChIInChI=1S/C18H18BN5O6/c1-9(26)21-18-22-15-12(16(27)23-18)20-8-24(15)17-14-13(11(7-25)28-17)29-19(30-14)10-5-3-2-4-6-10/h2-6,8,11,13-14,17,25H,7H2,1H3,(H2,21,22,23,26,27)/t11-,13+,14?,17-/m1/s1
InChIKeyGCTMTECGVGHUPA-NUKIEUHSSA-N
MW411.18 g/mol
LogP-0.85
Rot. Bonds4

About N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 176801405) has the molecular formula C18H18BN5O6 and a molecular weight of 411.18 g/mol. Its IUPAC name is N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID176801405
Molecular FormulaC18H18BN5O6
Molecular Weight411.18 g/mol
Exact Mass411.14
IUPAC NameN-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3OB(c4ccccc4)OC32)c(=O)[nH]1
InChIInChI=1S/C18H18BN5O6/c1-9(26)21-18-22-15-12(16(27)23-18)20-8-24(15)17-14-13(11(7-25)28-17)29-19(30-14)10-5-3-2-4-6-10/h2-6,8,11,13-14,17,25H,7H2,1H3,(H2,21,22,23,26,27)/t11-,13+,14?,17-/m1/s1
InChIKeyGCTMTECGVGHUPA-NUKIEUHSSA-N
XLogP-0.85
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide with MolForge

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Related Compounds

N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one
CID 136671800
(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 135769266
[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135494431
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide (CID 176801405) is N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]3OB(c4ccccc4)OC32)c(=O)[nH]1.
What is the InChIKey of N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is GCTMTECGVGHUPA-NUKIEUHSSA-N. The full InChI is InChI=1S/C18H18BN5O6/c1-9(26)21-18-22-15-12(16(27)23-18)20-8-24(15)17-14-13(11(7-25)28-17)29-19(30-14)10-5-3-2-4-6-10/h2-6,8,11,13-14,17,25H,7H2,1H3,(H2,21,22,23,26,27)/t11-,13+,14?,17-/m1/s1.
What are the key properties of N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide?
N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 411.18 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 176801405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).