[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine

C24H43N4O8P — CID 144766756

IUPAC[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine
SMILESCC.CC(C)(C)C(=O)OCOP(OCC1CCC(n2ccc(N)nc2=O)O1)C(=O)C(=O)C(C)(C)C.CN
InChIInChI=1S/C21H32N3O8P.C2H6.CH5N/c1-20(2,3)16(25)17(26)33(31-12-29-18(27)21(4,5)6)30-11-13-7-8-15(32-13)24-10-9-14(22)23-19(24)28;2*1-2/h9-10,13,15H,7-8,11-12H2,1-6H3,(H2,22,23,28);1-2H3;2H2,1H3
InChIKeyDDNWVWXAWNLODV-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.14
Rot. Bonds9

About [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine

[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine (PubChem CID 144766756) has the molecular formula C24H43N4O8P and a molecular weight of 546.60 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine.

Molecular Properties

Compound Name[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine
PubChem CID144766756
Molecular FormulaC24H43N4O8P
Molecular Weight546.60 g/mol
Exact Mass546.28
IUPAC Name[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine
SMILESCC.CC(C)(C)C(=O)OCOP(OCC1CCC(n2ccc(N)nc2=O)O1)C(=O)C(=O)C(C)(C)C.CN
InChIInChI=1S/C21H32N3O8P.C2H6.CH5N/c1-20(2,3)16(25)17(26)33(31-12-29-18(27)21(4,5)6)30-11-13-7-8-15(32-13)24-10-9-14(22)23-19(24)28;2*1-2/h9-10,13,15H,7-8,11-12H2,1-6H3,(H2,22,23,28);1-2H3;2H2,1H3
InChIKeyDDNWVWXAWNLODV-UHFFFAOYSA-N
XLogP3.14
TPSA175.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine?
The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine (CID 144766756) is [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine.
What is the SMILES notation for [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine?
The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine is CC.CC(C)(C)C(=O)OCOP(OCC1CCC(n2ccc(N)nc2=O)O1)C(=O)C(=O)C(C)(C)C.CN.
What is the InChIKey of [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine?
The InChIKey is DDNWVWXAWNLODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O8P.C2H6.CH5N/c1-20(2,3)16(25)17(26)33(31-12-29-18(27)21(4,5)6)30-11-13-7-8-15(32-13)24-10-9-14(22)23-19(24)28;2*1-2/h9-10,13,15H,7-8,11-12H2,1-6H3,(H2,22,23,28);1-2H3;2H2,1H3.
What are the key properties of [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine?
[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine has a molecular weight of 546.60 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(3,3-dimethyl-2-oxobutanoyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane;methanamine is sourced from PubChem (CID 144766756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).