N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide

C27H23N5O6 — CID 14523687

IUPACN-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21
InChIInChI=1S/C27H23N5O6/c1-27(2)37-20-18(13-33)36-26(21(20)38-27)31-15-30-19-22(31)28-14-29-23(19)32(24(34)16-9-5-3-6-10-16)25(35)17-11-7-4-8-12-17/h3-15,18,20-21,26H,1-2H3/t18-,20-,21-,26-/m1/s1
InChIKeyLIXKHUDBWYSUMA-NWOYTWEOSA-N
MW513.51 g/mol
LogP2.93
Rot. Bonds5

About N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide

N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (PubChem CID 14523687) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide.

Molecular Properties

Compound NameN-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
PubChem CID14523687
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC NameN-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21
InChIInChI=1S/C27H23N5O6/c1-27(2)37-20-18(13-33)36-26(21(20)38-27)31-15-30-19-22(31)28-14-29-23(19)32(24(34)16-9-5-3-6-10-16)25(35)17-11-7-4-8-12-17/h3-15,18,20-21,26H,1-2H3/t18-,20-,21-,26-/m1/s1
InChIKeyLIXKHUDBWYSUMA-NWOYTWEOSA-N
XLogP2.93
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57189655
N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 57043501
methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 101422557
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-[(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
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?
The IUPAC name of N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (CID 14523687) is N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide.
What is the SMILES notation for N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?
The canonical SMILES for N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?
The InChIKey is LIXKHUDBWYSUMA-NWOYTWEOSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-27(2)37-20-18(13-33)36-26(21(20)38-27)31-15-30-19-22(31)28-14-29-23(19)32(24(34)16-9-5-3-6-10-16)25(35)17-11-7-4-8-12-17/h3-15,18,20-21,26H,1-2H3/t18-,20-,21-,26-/m1/s1.
What are the key properties of N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?
N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide has a molecular weight of 513.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide is sourced from PubChem (CID 14523687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).