2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

C17H28N4O8P2S — CID 11840985

IUPAC2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
SMILESCC[C@H](C)/C(O)=C1\SC(CCOP(=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N
InChIInChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/b17-15+/t10-/m0/s1
InChIKeyMZVVOGXJVCPANP-FQJKJTRHSA-N
MW510.45 g/mol
LogP3.54
Rot. Bonds10

About 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 11840985) has the molecular formula C17H28N4O8P2S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
PubChem CID11840985
Molecular FormulaC17H28N4O8P2S
Molecular Weight510.45 g/mol
Exact Mass510.11
IUPAC Name2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
SMILESCC[C@H](C)/C(O)=C1\SC(CCOP(=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N
InChIInChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/b17-15+/t10-/m0/s1
InChIKeyMZVVOGXJVCPANP-FQJKJTRHSA-N
XLogP3.54
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate (CID 11840985) is 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate is CC[C@H](C)/C(O)=C1\SC(CCOP(=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N.
What is the InChIKey of 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate?
The InChIKey is MZVVOGXJVCPANP-FQJKJTRHSA-N. The full InChI is InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/b17-15+/t10-/m0/s1.
What are the key properties of 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate?
2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 510.45 g/mol, XLogP of 3.54, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 11840985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).