methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol

C24H37N4O8P — CID 145155283

IUPACmethyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol
SMILESCC(C)(O)O.COC(=O)C(NP(OCC1CCC(n2ccc(N)nc2=O)O1)Oc1ccccc1)C(C)C
InChIInChI=1S/C21H29N4O6P.C3H8O2/c1-14(2)19(20(26)28-3)24-32(31-15-7-5-4-6-8-15)29-13-16-9-10-18(30-16)25-12-11-17(22)23-21(25)27;1-3(2,4)5/h4-8,11-12,14,16,18-19,24H,9-10,13H2,1-3H3,(H2,22,23,27);4-5H,1-2H3
InChIKeyFXXNKEGWQGPHSN-UHFFFAOYSA-N
MW540.55 g/mol
LogP2.32
Rot. Bonds10

About methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol

methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol (PubChem CID 145155283) has the molecular formula C24H37N4O8P and a molecular weight of 540.55 g/mol. Its IUPAC name is methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol.

Molecular Properties

Compound Namemethyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol
PubChem CID145155283
Molecular FormulaC24H37N4O8P
Molecular Weight540.55 g/mol
Exact Mass540.23
IUPAC Namemethyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol
SMILESCC(C)(O)O.COC(=O)C(NP(OCC1CCC(n2ccc(N)nc2=O)O1)Oc1ccccc1)C(C)C
InChIInChI=1S/C21H29N4O6P.C3H8O2/c1-14(2)19(20(26)28-3)24-32(31-15-7-5-4-6-8-15)29-13-16-9-10-18(30-16)25-12-11-17(22)23-21(25)27;1-3(2,4)5/h4-8,11-12,14,16,18-19,24H,9-10,13H2,1-3H3,(H2,22,23,27);4-5H,1-2H3
InChIKeyFXXNKEGWQGPHSN-UHFFFAOYSA-N
XLogP2.32
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol?
The IUPAC name of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol (CID 145155283) is methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol.
What is the SMILES notation for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol?
The canonical SMILES for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol is CC(C)(O)O.COC(=O)C(NP(OCC1CCC(n2ccc(N)nc2=O)O1)Oc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol?
The InChIKey is FXXNKEGWQGPHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4O6P.C3H8O2/c1-14(2)19(20(26)28-3)24-32(31-15-7-5-4-6-8-15)29-13-16-9-10-18(30-16)25-12-11-17(22)23-21(25)27;1-3(2,4)5/h4-8,11-12,14,16,18-19,24H,9-10,13H2,1-3H3,(H2,22,23,27);4-5H,1-2H3.
What are the key properties of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol?
methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol has a molecular weight of 540.55 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]-3-methylbutanoate;propane-2,2-diol is sourced from PubChem (CID 145155283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).