(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

About (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 90894599) has the molecular formula C20H23BrN3O9P and a molecular weight of 560.29 g/mol. Its IUPAC name is (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
PubChem CID	90894599
Molecular Formula	C20H23BrN3O9P
Molecular Weight	560.29 g/mol
Exact Mass	559.04
IUPAC Name	(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
SMILES	C[C@H](NP(=O)(OCC1OC(n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)O
InChI	InChI=1S/C20H23BrN3O9P/c1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/t12-,15?,16?,17?,34?/m0/s1
InChIKey	FHQSZHCKGDZPTF-YMUQXRBCSA-N
XLogP	1.82
TPSA	169.18 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.29
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 90894599) is (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is C[C@H](NP(=O)(OCC1OC(n2cc(C=CBr)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is FHQSZHCKGDZPTF-YMUQXRBCSA-N. The full InChI is InChI=1S/C20H23BrN3O9P/c1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/t12-,15?,16?,17?,34?/m0/s1.

What are the key properties of (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 560.29 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 90894599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).