[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H20F2N3O13P3 — CID 87171686

IUPAC[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(OC(C(O)C(F)F)[C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(N)nc1=O
InChIInChI=1S/C11H20F2N3O13P3/c1-5(27-31(22,23)29-32(24,25)28-30(19,20)21)9(8(17)10(12)13)26-6(2)16-4-3-7(14)15-11(16)18/h3-6,8-10,17H,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t5-,6?,8?,9?/m0/s1
InChIKeyICDLUPBRXGUDHN-UOYHKYBXSA-N
MW533.21 g/mol
LogP0.09
Rot. Bonds12

About [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 87171686) has the molecular formula C11H20F2N3O13P3 and a molecular weight of 533.21 g/mol. Its IUPAC name is [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID87171686
Molecular FormulaC11H20F2N3O13P3
Molecular Weight533.21 g/mol
Exact Mass533.02
IUPAC Name[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC(OC(C(O)C(F)F)[C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(N)nc1=O
InChIInChI=1S/C11H20F2N3O13P3/c1-5(27-31(22,23)29-32(24,25)28-30(19,20)21)9(8(17)10(12)13)26-6(2)16-4-3-7(14)15-11(16)18/h3-6,8-10,17H,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t5-,6?,8?,9?/m0/s1
InChIKeyICDLUPBRXGUDHN-UOYHKYBXSA-N
XLogP0.09
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.21
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 87171686) is [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC(OC(C(O)C(F)F)[C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(N)nc1=O.
What is the InChIKey of [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is ICDLUPBRXGUDHN-UOYHKYBXSA-N. The full InChI is InChI=1S/C11H20F2N3O13P3/c1-5(27-31(22,23)29-32(24,25)28-30(19,20)21)9(8(17)10(12)13)26-6(2)16-4-3-7(14)15-11(16)18/h3-6,8-10,17H,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t5-,6?,8?,9?/m0/s1.
What are the key properties of [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 533.21 g/mol, XLogP of 0.09, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-5,5-difluoro-4-hydroxypentan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87171686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).