[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate

C14H16N6O15P2-2 — CID 139212836

IUPAC[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)[C@@H](COP(=O)([O-])O[C@H](CO)C(=O)Nc1c[nH]c(=O)[nH]c1=O)OP(=O)([O-])O
InChIInChI=1S/C14H18N6O15P2/c21-3-7(11(24)17-5-1-15-13(26)19-9(5)22)35-37(31,32)33-4-8(34-36(28,29)30)12(25)18-6-2-16-14(27)20-10(6)23/h1-2,7-8,21H,3-4H2,(H,17,24)(H,18,25)(H,31,32)(H2,28,29,30)(H2,15,19,22,26)(H2,16,20,23,27)/p-2/t7-,8-/m1/s1
InChIKeyBUBXXFSWAGEHBS-HTQZYQBOSA-L
MW570.26 g/mol
LogP-5.27
Rot. Bonds12

About [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate

[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate (PubChem CID 139212836) has the molecular formula C14H16N6O15P2-2 and a molecular weight of 570.26 g/mol. Its IUPAC name is [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate
PubChem CID139212836
Molecular FormulaC14H16N6O15P2-2
Molecular Weight570.26 g/mol
Exact Mass570.02
IUPAC Name[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate
SMILESO=C(Nc1c[nH]c(=O)[nH]c1=O)[C@@H](COP(=O)([O-])O[C@H](CO)C(=O)Nc1c[nH]c(=O)[nH]c1=O)OP(=O)([O-])O
InChIInChI=1S/C14H18N6O15P2/c21-3-7(11(24)17-5-1-15-13(26)19-9(5)22)35-37(31,32)33-4-8(34-36(28,29)30)12(25)18-6-2-16-14(27)20-10(6)23/h1-2,7-8,21H,3-4H2,(H,17,24)(H,18,25)(H,31,32)(H2,28,29,30)(H2,15,19,22,26)(H2,16,20,23,27)/p-2/t7-,8-/m1/s1
InChIKeyBUBXXFSWAGEHBS-HTQZYQBOSA-L
XLogP-5.27
TPSA338.05 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.26
LogP ≤ 5-5.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate (CID 139212836) is [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate is O=C(Nc1c[nH]c(=O)[nH]c1=O)[C@@H](COP(=O)([O-])O[C@H](CO)C(=O)Nc1c[nH]c(=O)[nH]c1=O)OP(=O)([O-])O.
What is the InChIKey of [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate?
The InChIKey is BUBXXFSWAGEHBS-HTQZYQBOSA-L. The full InChI is InChI=1S/C14H18N6O15P2/c21-3-7(11(24)17-5-1-15-13(26)19-9(5)22)35-37(31,32)33-4-8(34-36(28,29)30)12(25)18-6-2-16-14(27)20-10(6)23/h1-2,7-8,21H,3-4H2,(H,17,24)(H,18,25)(H,31,32)(H2,28,29,30)(H2,15,19,22,26)(H2,16,20,23,27)/p-2/t7-,8-/m1/s1.
What are the key properties of [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate?
[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate has a molecular weight of 570.26 g/mol, XLogP of -5.27, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-[[(2R)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-3-hydroxy-1-oxopropan-2-yl]oxy-oxidophosphoryl]oxy-1-oxopropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 139212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).