[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate

C16H24N4O7P+ — CID 90088688

IUPAC[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate
SMILESCC(=O)OCO[P+]1(C)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C16H24N4O7P/c1-10-6-24-28(3,26-9-23-11(2)21)25-7-13(22)16(27-10)20-5-4-12-14(17)18-8-19-15(12)20/h4-5,8,10,13,16,22H,6-7,9H2,1-3H3,(H2,17,18,19)/q+1/t10-,13-,16+,28?/m0/s1
InChIKeyZVJCJDFIEBPOLH-BKXPDRHSSA-N
MW415.36 g/mol
LogP1.25
Rot. Bonds4

About [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate

[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate (PubChem CID 90088688) has the molecular formula C16H24N4O7P+ and a molecular weight of 415.36 g/mol. Its IUPAC name is [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate.

Molecular Properties

Compound Name[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate
PubChem CID90088688
Molecular FormulaC16H24N4O7P+
Molecular Weight415.36 g/mol
Exact Mass415.14
IUPAC Name[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate
SMILESCC(=O)OCO[P+]1(C)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C16H24N4O7P/c1-10-6-24-28(3,26-9-23-11(2)21)25-7-13(22)16(27-10)20-5-4-12-14(17)18-8-19-15(12)20/h4-5,8,10,13,16,22H,6-7,9H2,1-3H3,(H2,17,18,19)/q+1/t10-,13-,16+,28?/m0/s1
InChIKeyZVJCJDFIEBPOLH-BKXPDRHSSA-N
XLogP1.25
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate?
The IUPAC name of [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate (CID 90088688) is [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate.
What is the SMILES notation for [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate?
The canonical SMILES for [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate is CC(=O)OCO[P+]1(C)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1.
What is the InChIKey of [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate?
The InChIKey is ZVJCJDFIEBPOLH-BKXPDRHSSA-N. The full InChI is InChI=1S/C16H24N4O7P/c1-10-6-24-28(3,26-9-23-11(2)21)25-7-13(22)16(27-10)20-5-4-12-14(17)18-8-19-15(12)20/h4-5,8,10,13,16,22H,6-7,9H2,1-3H3,(H2,17,18,19)/q+1/t10-,13-,16+,28?/m0/s1.
What are the key properties of [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate?
[(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate has a molecular weight of 415.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8S)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-hydroxy-2,5-dimethyl-1,3,6,2-trioxaphosphonan-2-ium-2-yl]oxymethyl acetate is sourced from PubChem (CID 90088688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).