[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate

C15H22N3O11P — CID 171589334

IUPAC[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate
SMILESCCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C15H22N3O11P/c1-2-24-6-3-7-25-30(22,23)26-8-9-11-12(29-15(20)28-11)13(27-9)18-5-4-10(17-21)16-14(18)19/h4-5,9,11-13,21H,2-3,6-8H2,1H3,(H,22,23)(H,16,17,19)/t9-,11-,12-,13-/m1/s1
InChIKeyNSNAQAFVCJTMFH-OJAKKHQRSA-N
MW451.33 g/mol
LogP0.41
Rot. Bonds11

About [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate (PubChem CID 171589334) has the molecular formula C15H22N3O11P and a molecular weight of 451.33 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate
PubChem CID171589334
Molecular FormulaC15H22N3O11P
Molecular Weight451.33 g/mol
Exact Mass451.10
IUPAC Name[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate
SMILESCCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C15H22N3O11P/c1-2-24-6-3-7-25-30(22,23)26-8-9-11-12(29-15(20)28-11)13(27-9)18-5-4-10(17-21)16-14(18)19/h4-5,9,11-13,21H,2-3,6-8H2,1H3,(H,22,23)(H,16,17,19)/t9-,11-,12-,13-/m1/s1
InChIKeyNSNAQAFVCJTMFH-OJAKKHQRSA-N
XLogP0.41
TPSA176.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate (CID 171589334) is [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate is CCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate?
The InChIKey is NSNAQAFVCJTMFH-OJAKKHQRSA-N. The full InChI is InChI=1S/C15H22N3O11P/c1-2-24-6-3-7-25-30(22,23)26-8-9-11-12(29-15(20)28-11)13(27-9)18-5-4-10(17-21)16-14(18)19/h4-5,9,11-13,21H,2-3,6-8H2,1H3,(H,22,23)(H,16,17,19)/t9-,11-,12-,13-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate?
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate has a molecular weight of 451.33 g/mol, XLogP of 0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3-ethoxypropyl hydrogen phosphate is sourced from PubChem (CID 171589334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).