[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C9H15N2O14P3 — CID 11754362

IUPAC[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O14P3/c1-5-2-11(9(13)10-8(5)12)6-3-21-7(23-6)4-22-27(17,18)25-28(19,20)24-26(14,15)16/h2,6-7H,3-4H2,1H3,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1
InChIKeyVOEUYEUXKLNMON-RNFRBKRXSA-N
MW468.14 g/mol
LogP-0.94
Rot. Bonds8

About [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 11754362) has the molecular formula C9H15N2O14P3 and a molecular weight of 468.14 g/mol. Its IUPAC name is [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID11754362
Molecular FormulaC9H15N2O14P3
Molecular Weight468.14 g/mol
Exact Mass467.97
IUPAC Name[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O14P3/c1-5-2-11(9(13)10-8(5)12)6-3-21-7(23-6)4-22-27(17,18)25-28(19,20)24-26(14,15)16/h2,6-7H,3-4H2,1H3,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1
InChIKeyVOEUYEUXKLNMON-RNFRBKRXSA-N
XLogP-0.94
TPSA233.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 11754362) is [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is VOEUYEUXKLNMON-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H15N2O14P3/c1-5-2-11(9(13)10-8(5)12)6-3-21-7(23-6)4-22-27(17,18)25-28(19,20)24-26(14,15)16/h2,6-7H,3-4H2,1H3,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1.
What are the key properties of [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 468.14 g/mol, XLogP of -0.94, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 11754362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).