[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174112569) has the molecular formula C14H23N2O16P3 and a molecular weight of 568.26 g/mol. Its IUPAC name is [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	174112569
Molecular Formula	C14H23N2O16P3
Molecular Weight	568.26 g/mol
Exact Mass	568.03
IUPAC Name	[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	O=c1[nH]c(=O)n(C2CCOCC2)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChI	InChI=1S/C14H23N2O16P3/c17-10-9(6-29-34(24,25)32-35(26,27)31-33(21,22)23)30-12(11(10)18)8-5-16(14(20)15-13(8)19)7-1-3-28-4-2-7/h5,7,9-12,17-18H,1-4,6H2,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,10?,11?,12+/m1/s1
InChIKey	ABCIZYGUPUFGRT-YYJSSNLHSA-N
XLogP	-1.61
TPSA	273.60 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.26
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174112569) is [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n(C2CCOCC2)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.

What is the InChIKey of [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ABCIZYGUPUFGRT-YYJSSNLHSA-N. The full InChI is InChI=1S/C14H23N2O16P3/c17-10-9(6-29-34(24,25)32-35(26,27)31-33(21,22)23)30-12(11(10)18)8-5-16(14(20)15-13(8)19)7-1-3-28-4-2-7/h5,7,9-12,17-18H,1-4,6H2,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,10?,11?,12+/m1/s1.

What are the key properties of [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 568.26 g/mol, XLogP of -1.61, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-3,4-dihydroxy-5-[1-(oxan-4-yl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).