[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine

C23H43N4O11P — CID 145014525

IUPAC[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine
SMILESCN.CN(/C=C\C(N)=N\C=O)C1CC(O)C(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H38N3O11P.CH5N/c1-21(2,3)19(28)31-13-34-37(30,35-14-32-20(29)22(4,5)6)33-11-16-15(27)10-18(36-16)25(7)9-8-17(23)24-12-26;1-2/h8-9,12,15-16,18,27H,10-11,13-14H2,1-7H3,(H2,23,24,26);2H2,1H3/b9-8-;
InChIKeyOXQRVSHMGHZBTR-UOQXYWCXSA-N
MW582.59 g/mol
LogP1.25
Rot. Bonds13

About [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine

[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine (PubChem CID 145014525) has the molecular formula C23H43N4O11P and a molecular weight of 582.59 g/mol. Its IUPAC name is [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine.

Molecular Properties

Compound Name[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine
PubChem CID145014525
Molecular FormulaC23H43N4O11P
Molecular Weight582.59 g/mol
Exact Mass582.27
IUPAC Name[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine
SMILESCN.CN(/C=C\C(N)=N\C=O)C1CC(O)C(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H38N3O11P.CH5N/c1-21(2,3)19(28)31-13-34-37(30,35-14-32-20(29)22(4,5)6)33-11-16-15(27)10-18(36-16)25(7)9-8-17(23)24-12-26;1-2/h8-9,12,15-16,18,27H,10-11,13-14H2,1-7H3,(H2,23,24,26);2H2,1H3/b9-8-;
InChIKeyOXQRVSHMGHZBTR-UOQXYWCXSA-N
XLogP1.25
TPSA211.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine?
The IUPAC name of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine (CID 145014525) is [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine.
What is the SMILES notation for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine?
The canonical SMILES for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine is CN.CN(/C=C\C(N)=N\C=O)C1CC(O)C(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O1.
What is the InChIKey of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine?
The InChIKey is OXQRVSHMGHZBTR-UOQXYWCXSA-N. The full InChI is InChI=1S/C22H38N3O11P.CH5N/c1-21(2,3)19(28)31-13-34-37(30,35-14-32-20(29)22(4,5)6)33-11-16-15(27)10-18(36-16)25(7)9-8-17(23)24-12-26;1-2/h8-9,12,15-16,18,27H,10-11,13-14H2,1-7H3,(H2,23,24,26);2H2,1H3/b9-8-;.
What are the key properties of [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine?
[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine has a molecular weight of 582.59 g/mol, XLogP of 1.25, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]-3-hydroxyoxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;methanamine is sourced from PubChem (CID 145014525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).