2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate

C12H20N4O7P2S — CID 42626769

IUPAC2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
SMILESC=C1[C@H](CCOP(=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N
InChIInChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1
InChIKeyYBJKPSYOFQHZDJ-NSHDSACASA-N
MW426.33 g/mol
LogP1.37
Rot. Bonds8

About 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate

2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate (PubChem CID 42626769) has the molecular formula C12H20N4O7P2S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
PubChem CID42626769
Molecular FormulaC12H20N4O7P2S
Molecular Weight426.33 g/mol
Exact Mass426.05
IUPAC Name2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
SMILESC=C1[C@H](CCOP(=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N
InChIInChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1
InChIKeyYBJKPSYOFQHZDJ-NSHDSACASA-N
XLogP1.37
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate (CID 42626769) is 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate is C=C1[C@H](CCOP(=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N.
What is the InChIKey of 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate?
The InChIKey is YBJKPSYOFQHZDJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate?
2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate has a molecular weight of 426.33 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 42626769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).