[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate

C17H30N3O8P — CID 24888973

IUPAC[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate
SMILESCCOP(=O)(OCC)C(COC(=O)CC)C[C@H]1OC2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H30N3O8P/c1-6-13(21)23-10-11(29(22,24-7-2)25-8-3)9-12-14(19-20-18)15-16(26-12)28-17(4,5)27-15/h11-12,14-16H,6-10H2,1-5H3/t11?,12-,14-,15-,16?/m1/s1
InChIKeyRRAAOJRNAONYJL-VXURVKEPSA-N
MW435.41 g/mol
LogP3.52
Rot. Bonds11

About [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate

[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate (PubChem CID 24888973) has the molecular formula C17H30N3O8P and a molecular weight of 435.41 g/mol. Its IUPAC name is [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate.

Molecular Properties

Compound Name[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate
PubChem CID24888973
Molecular FormulaC17H30N3O8P
Molecular Weight435.41 g/mol
Exact Mass435.18
IUPAC Name[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate
SMILESCCOP(=O)(OCC)C(COC(=O)CC)C[C@H]1OC2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C17H30N3O8P/c1-6-13(21)23-10-11(29(22,24-7-2)25-8-3)9-12-14(19-20-18)15-16(26-12)28-17(4,5)27-15/h11-12,14-16H,6-10H2,1-5H3/t11?,12-,14-,15-,16?/m1/s1
InChIKeyRRAAOJRNAONYJL-VXURVKEPSA-N
XLogP3.52
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate with MolForge

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Related Compounds

ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate
CID 158067805
methyl 2-[[(3aR,5R,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-3-phenylpropanoate
CID 10571560
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367
(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771
(1R)-1-[(3aR,5S,6S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 91321639
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505
(1S)-1-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11075704
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11291362
(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
CID 92840359

Frequently Asked Questions

What is the IUPAC name of [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate?
The IUPAC name of [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate (CID 24888973) is [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate.
What is the SMILES notation for [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate?
The canonical SMILES for [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate is CCOP(=O)(OCC)C(COC(=O)CC)C[C@H]1OC2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-].
What is the InChIKey of [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate?
The InChIKey is RRAAOJRNAONYJL-VXURVKEPSA-N. The full InChI is InChI=1S/C17H30N3O8P/c1-6-13(21)23-10-11(29(22,24-7-2)25-8-3)9-12-14(19-20-18)15-16(26-12)28-17(4,5)27-15/h11-12,14-16H,6-10H2,1-5H3/t11?,12-,14-,15-,16?/m1/s1.
What are the key properties of [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate?
[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate has a molecular weight of 435.41 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate is sourced from PubChem (CID 24888973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).