[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate

C22H26N3O7P — CID 71530003

IUPAC[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)O[C@H]2N=[N+]=[N-]
InChIInChI=1S/C22H26N3O7P/c1-22(2)31-19-18(30-21(24-25-23)20(19)32-22)15-29-33(26,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyNCLLVYOMRMDOTQ-XRXFAXGQSA-N
MW475.44 g/mol
LogP5.10
Rot. Bonds10

About [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate

[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate (PubChem CID 71530003) has the molecular formula C22H26N3O7P and a molecular weight of 475.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate
PubChem CID71530003
Molecular FormulaC22H26N3O7P
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)O[C@H]2N=[N+]=[N-]
InChIInChI=1S/C22H26N3O7P/c1-22(2)31-19-18(30-21(24-25-23)20(19)32-22)15-29-33(26,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeyNCLLVYOMRMDOTQ-XRXFAXGQSA-N
XLogP5.10
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
CID 10961317
methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate
CID 70022753
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 11713361
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102353884
1-[(3aR,5S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 71166969
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 59982640
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58400173
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate (CID 71530003) is [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)O[C@H]2N=[N+]=[N-].
What is the InChIKey of [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate?
The InChIKey is NCLLVYOMRMDOTQ-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H26N3O7P/c1-22(2)31-19-18(30-21(24-25-23)20(19)32-22)15-29-33(26,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate?
[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate has a molecular weight of 475.44 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate is sourced from PubChem (CID 71530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).