[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate

C24H40F2N3O9P — CID 153339522

IUPAC[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate
SMILESC/N=C(N)/C=C\N(C=O)C1OC(COP(OCOC(=O)CC(C)(C)C)OCOC(=O)CC(C)(C)C)CC1(F)F
InChIInChI=1S/C24H40F2N3O9P/c1-22(2,3)11-19(31)33-15-36-39(37-16-34-20(32)12-23(4,5)6)35-13-17-10-24(25,26)21(38-17)29(14-30)9-8-18(27)28-7/h8-9,14,17,21H,10-13,15-16H2,1-7H3,(H2,27,28)/b9-8-
InChIKeyDEWAQFRSIMFWPF-HJWRWDBZSA-N
MW583.57 g/mol
LogP3.85
Rot. Bonds15

About [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate

[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate (PubChem CID 153339522) has the molecular formula C24H40F2N3O9P and a molecular weight of 583.57 g/mol. Its IUPAC name is [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate
PubChem CID153339522
Molecular FormulaC24H40F2N3O9P
Molecular Weight583.57 g/mol
Exact Mass583.25
IUPAC Name[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate
SMILESC/N=C(N)/C=C\N(C=O)C1OC(COP(OCOC(=O)CC(C)(C)C)OCOC(=O)CC(C)(C)C)CC1(F)F
InChIInChI=1S/C24H40F2N3O9P/c1-22(2,3)11-19(31)33-15-36-39(37-16-34-20(32)12-23(4,5)6)35-13-17-10-24(25,26)21(38-17)29(14-30)9-8-18(27)28-7/h8-9,14,17,21H,10-13,15-16H2,1-7H3,(H2,27,28)/b9-8-
InChIKeyDEWAQFRSIMFWPF-HJWRWDBZSA-N
XLogP3.85
TPSA148.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?
The IUPAC name of [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate (CID 153339522) is [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate.
What is the SMILES notation for [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?
The canonical SMILES for [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate is C/N=C(N)/C=C\N(C=O)C1OC(COP(OCOC(=O)CC(C)(C)C)OCOC(=O)CC(C)(C)C)CC1(F)F.
What is the InChIKey of [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?
The InChIKey is DEWAQFRSIMFWPF-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H40F2N3O9P/c1-22(2,3)11-19(31)33-15-36-39(37-16-34-20(32)12-23(4,5)6)35-13-17-10-24(25,26)21(38-17)29(14-30)9-8-18(27)28-7/h8-9,14,17,21H,10-13,15-16H2,1-7H3,(H2,27,28)/b9-8-.
What are the key properties of [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate?
[[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate has a molecular weight of 583.57 g/mol, XLogP of 3.85, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4,4-difluorooxolan-2-yl]methoxy-(3,3-dimethylbutanoyloxymethoxy)phosphanyl]oxymethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 153339522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).