propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate

C21H34N3O11PS — CID 90381032

IUPACpropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate
SMILESCCOC(=O)CCSP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)O)O
InChIInChI=1S/C21H34N3O11PS/c1-6-32-16(26)8-10-37-36(31,23-13(4)18(28)34-12(2)3)33-11-14-17(27)21(5,30)19(35-14)24-9-7-15(25)22-20(24)29/h7,9,12-14,17,19,27,30H,6,8,10-11H2,1-5H3,(H,23,31)(H,22,25,29)/t13-,14+,17+,19+,21+,36?/m0/s1
InChIKeyHJNIBIKEZBOZIM-KIIPBGNNSA-N
MW567.50 g/mol
LogP-1.30
Rot. Bonds15

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate (PubChem CID 90381032) has the molecular formula C21H34N3O11PS and a molecular weight of 567.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate
PubChem CID90381032
Molecular FormulaC21H34N3O11PS
Molecular Weight567.50 g/mol
Exact Mass567.17
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate
SMILESCCOC(=O)CCSP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)O)O
InChIInChI=1S/C21H34N3O11PS/c1-6-32-16(26)8-10-37-36(31,23-13(4)18(28)34-12(2)3)33-11-14-17(27)21(5,30)19(35-14)24-9-7-15(25)22-20(24)29/h7,9,12-14,17,19,27,30H,6,8,10-11H2,1-5H3,(H,23,31)(H,22,25,29)/t13-,14+,17+,19+,21+,36?/m0/s1
InChIKeyHJNIBIKEZBOZIM-KIIPBGNNSA-N
XLogP-1.30
TPSA215.00 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms37
Complexity949

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate (CID 90381032) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate is CCOC(=O)CCSP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)O)O.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?
The InChIKey is HJNIBIKEZBOZIM-KIIPBGNNSA-N. The full InChI is InChI=1S/C21H34N3O11PS/c1-6-32-16(26)8-10-37-36(31,23-13(4)18(28)34-12(2)3)33-11-14-17(27)21(5,30)19(35-14)24-9-7-15(25)22-20(24)29/h7,9,12-14,17,19,27,30H,6,8,10-11H2,1-5H3,(H,23,31)(H,22,25,29)/t13-,14+,17+,19+,21+,36?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate has a molecular weight of 567.50 g/mol, XLogP of -1.30, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(3-ethoxy-3-oxopropyl)sulfanylphosphoryl]amino]propanoate is sourced from PubChem (CID 90381032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).