N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide

C25H29N8O7P — CID 86641128

IUPACN-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(/C=C/[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C25H29N8O7P/c1-5-36-41(35,37-6-2)13-12-25(31-32-26)19-18(38-24(3,4)39-19)23(40-25)33-15-29-17-20(27-14-28-21(17)33)30-22(34)16-10-8-7-9-11-16/h7-15,18-19,23H,5-6H2,1-4H3,(H,27,28,30,34)/b13-12+/t18-,19+,23-,25-/m1/s1
InChIKeyAHWZJGDTKYMFMT-MINXQVNZSA-N
MW584.53 g/mol
LogP4.91
Rot. Bonds10

About N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide

N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide (PubChem CID 86641128) has the molecular formula C25H29N8O7P and a molecular weight of 584.53 g/mol. Its IUPAC name is N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide
PubChem CID86641128
Molecular FormulaC25H29N8O7P
Molecular Weight584.53 g/mol
Exact Mass584.19
IUPAC NameN-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(/C=C/[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C25H29N8O7P/c1-5-36-41(35,37-6-2)13-12-25(31-32-26)19-18(38-24(3,4)39-19)23(40-25)33-15-29-17-20(27-14-28-21(17)33)30-22(34)16-10-8-7-9-11-16/h7-15,18-19,23H,5-6H2,1-4H3,(H,27,28,30,34)/b13-12+/t18-,19+,23-,25-/m1/s1
InChIKeyAHWZJGDTKYMFMT-MINXQVNZSA-N
XLogP4.91
TPSA184.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R)-2-azido-5-[6-(benzylamino)purin-9-yl]-2-[(E)-2-diethoxyphosphorylethenyl]oxolane-3,4-diol
CID 25152738
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
ethyl (E)-6-[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzamidohex-5-enoate
CID 101422542
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465
[(2S,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-diethoxyphosphoryl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 102438995
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
CID 101142303
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide (CID 86641128) is N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide is CCOP(=O)(/C=C/[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.
What is the InChIKey of N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide?
The InChIKey is AHWZJGDTKYMFMT-MINXQVNZSA-N. The full InChI is InChI=1S/C25H29N8O7P/c1-5-36-41(35,37-6-2)13-12-25(31-32-26)19-18(38-24(3,4)39-19)23(40-25)33-15-29-17-20(27-14-28-21(17)33)30-22(34)16-10-8-7-9-11-16/h7-15,18-19,23H,5-6H2,1-4H3,(H,27,28,30,34)/b13-12+/t18-,19+,23-,25-/m1/s1.
What are the key properties of N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide?
N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide has a molecular weight of 584.53 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3aS,4R,6R,6aR)-4-azido-4-[(E)-2-diethoxyphosphorylethenyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]purin-6-yl]benzamide is sourced from PubChem (CID 86641128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).