[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N2O17P4 — CID 11994005

IUPAC[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C12H20N2O17P4/c1-2-3-6-4-8(15)14(12(16)13-6)11-10-9(28-34(22,23)29-10)7(27-11)5-26-33(20,21)31-35(24,25)30-32(17,18)19/h4,7,9-11H,2-3,5H2,1H3,(H,13,16)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1
InChIKeyTVHZXCKQSILXQE-QCNRFFRDSA-N
MW588.18 g/mol
LogP-0.39
Rot. Bonds10

About [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 11994005) has the molecular formula C12H20N2O17P4 and a molecular weight of 588.18 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID11994005
Molecular FormulaC12H20N2O17P4
Molecular Weight588.18 g/mol
Exact Mass587.97
IUPAC Name[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C12H20N2O17P4/c1-2-3-6-4-8(15)14(12(16)13-6)11-10-9(28-34(22,23)29-10)7(27-11)5-26-33(20,21)31-35(24,25)30-32(17,18)19/h4,7,9-11H,2-3,5H2,1H3,(H,13,16)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1
InChIKeyTVHZXCKQSILXQE-QCNRFFRDSA-N
XLogP-0.39
TPSA279.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 11994005) is [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCc1cc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is TVHZXCKQSILXQE-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H20N2O17P4/c1-2-3-6-4-8(15)14(12(16)13-6)11-10-9(28-34(22,23)29-10)7(27-11)5-26-33(20,21)31-35(24,25)30-32(17,18)19/h4,7,9-11H,2-3,5H2,1H3,(H,13,16)(H,20,21)(H,22,23)(H,24,25)(H2,17,18,19)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 588.18 g/mol, XLogP of -0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6R,6aR)-4-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 11994005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).