2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde

C21H31N4O7PS — CID 142535867

IUPAC2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde
SMILESCNc1ccn(C(C)OC(COP(=O)(NCC=O)Oc2ccccc2)[C@@H](O)CCSC)c(=O)n1
InChIInChI=1S/C21H31N4O7PS/c1-16(25-12-9-20(22-2)24-21(25)28)31-19(18(27)10-14-34-3)15-30-33(29,23-11-13-26)32-17-7-5-4-6-8-17/h4-9,12-13,16,18-19,27H,10-11,14-15H2,1-3H3,(H,23,29)(H,22,24,28)/t16?,18-,19?,33?/m0/s1
InChIKeyJYVOBXCHZMNUGK-IHFPPJMYSA-N
MW514.54 g/mol
LogP2.29
Rot. Bonds16

About 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde

2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde (PubChem CID 142535867) has the molecular formula C21H31N4O7PS and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde
PubChem CID142535867
Molecular FormulaC21H31N4O7PS
Molecular Weight514.54 g/mol
Exact Mass514.17
IUPAC Name2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde
SMILESCNc1ccn(C(C)OC(COP(=O)(NCC=O)Oc2ccccc2)[C@@H](O)CCSC)c(=O)n1
InChIInChI=1S/C21H31N4O7PS/c1-16(25-12-9-20(22-2)24-21(25)28)31-19(18(27)10-14-34-3)15-30-33(29,23-11-13-26)32-17-7-5-4-6-8-17/h4-9,12-13,16,18-19,27H,10-11,14-15H2,1-3H3,(H,23,29)(H,22,24,28)/t16?,18-,19?,33?/m0/s1
InChIKeyJYVOBXCHZMNUGK-IHFPPJMYSA-N
XLogP2.29
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde?
The IUPAC name of 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde (CID 142535867) is 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde.
What is the SMILES notation for 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde?
The canonical SMILES for 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde is CNc1ccn(C(C)OC(COP(=O)(NCC=O)Oc2ccccc2)[C@@H](O)CCSC)c(=O)n1.
What is the InChIKey of 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde?
The InChIKey is JYVOBXCHZMNUGK-IHFPPJMYSA-N. The full InChI is InChI=1S/C21H31N4O7PS/c1-16(25-12-9-20(22-2)24-21(25)28)31-19(18(27)10-14-34-3)15-30-33(29,23-11-13-26)32-17-7-5-4-6-8-17/h4-9,12-13,16,18-19,27H,10-11,14-15H2,1-3H3,(H,23,29)(H,22,24,28)/t16?,18-,19?,33?/m0/s1.
What are the key properties of 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde?
2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde has a molecular weight of 514.54 g/mol, XLogP of 2.29, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-3-hydroxy-2-[1-[4-(methylamino)-2-oxopyrimidin-1-yl]ethoxy]-5-methylsulfanylpentoxy]-phenoxyphosphoryl]amino]acetaldehyde is sourced from PubChem (CID 142535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).