2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid

C17H28N3O7P — CID 118476569

IUPAC2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2ccc(=O)n(CCC(N)C(=O)O)c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H28N3O7P/c1-28(2,3)9-6-11-13(22)14(23)15(27-11)20-8-5-12(21)19(17(20)26)7-4-10(18)16(24)25/h5,8,10-11,13-15,22-23H,1,4,6-7,9,18H2,2-3H3,(H,24,25)/t10?,11-,13-,14-,15-/m1/s1
InChIKeyCZAGSFXNNDOJPG-BPWKVOTDSA-N
MW417.40 g/mol
LogP-1.47
Rot. Bonds8

About 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid

2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid (PubChem CID 118476569) has the molecular formula C17H28N3O7P and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid
PubChem CID118476569
Molecular FormulaC17H28N3O7P
Molecular Weight417.40 g/mol
Exact Mass417.17
IUPAC Name2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2ccc(=O)n(CCC(N)C(=O)O)c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H28N3O7P/c1-28(2,3)9-6-11-13(22)14(23)15(27-11)20-8-5-12(21)19(17(20)26)7-4-10(18)16(24)25/h5,8,10-11,13-15,22-23H,1,4,6-7,9,18H2,2-3H3,(H,24,25)/t10?,11-,13-,14-,15-/m1/s1
InChIKeyCZAGSFXNNDOJPG-BPWKVOTDSA-N
XLogP-1.47
TPSA157.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-2-methylbutanoic acid;bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(2-oxopropoxy)pyrimidine-2,4-dione);9H-fluoren-9-ylmethoxycarbonyl 4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-2-methylbutanoate
CID 158195378
2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid
CID 126586962
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(5-phenylfuran-2-yl)methyl]pyrimidine-2,4-dione
CID 142312462
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione
CID 160875388
(2R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469411
2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
CID 158597722
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 162639687
3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 149438020
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 90180791
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The IUPAC name of 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid (CID 118476569) is 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The canonical SMILES for 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid is C=P(C)(C)CC[C@H]1O[C@@H](n2ccc(=O)n(CCC(N)C(=O)O)c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
The InChIKey is CZAGSFXNNDOJPG-BPWKVOTDSA-N. The full InChI is InChI=1S/C17H28N3O7P/c1-28(2,3)9-6-11-13(22)14(23)15(27-11)20-8-5-12(21)19(17(20)26)7-4-10(18)16(24)25/h5,8,10-11,13-15,22-23H,1,4,6-7,9,18H2,2-3H3,(H,24,25)/t10?,11-,13-,14-,15-/m1/s1.
What are the key properties of 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid?
2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid has a molecular weight of 417.40 g/mol, XLogP of -1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 118476569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).