[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H25N4O15P3 — CID 90656221

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1nc(NOCCCc2cccnc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25N4O15P3/c22-14-12(10-33-38(28,29)36-39(30,31)35-37(25,26)27)34-16(15(14)23)21-7-5-13(19-17(21)24)20-32-8-2-4-11-3-1-6-18-9-11/h1,3,5-7,9,12,14-16,22-23H,2,4,8,10H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1
InChIKeyHSMPKTMBTKQCEP-DTZQCDIJSA-N
MW618.32 g/mol
LogP-0.42
Rot. Bonds14

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90656221) has the molecular formula C17H25N4O15P3 and a molecular weight of 618.32 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90656221
Molecular FormulaC17H25N4O15P3
Molecular Weight618.32 g/mol
Exact Mass618.05
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1nc(NOCCCc2cccnc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H25N4O15P3/c22-14-12(10-33-38(28,29)36-39(30,31)35-37(25,26)27)34-16(15(14)23)21-7-5-13(19-17(21)24)20-32-8-2-4-11-3-1-6-18-9-11/h1,3,5-7,9,12,14-16,22-23H,2,4,8,10H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1
InChIKeyHSMPKTMBTKQCEP-DTZQCDIJSA-N
XLogP-0.42
TPSA278.55 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90656221) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1nc(NOCCCc2cccnc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is HSMPKTMBTKQCEP-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H25N4O15P3/c22-14-12(10-33-38(28,29)36-39(30,31)35-37(25,26)27)34-16(15(14)23)21-7-5-13(19-17(21)24)20-32-8-2-4-11-3-1-6-18-9-11/h1,3,5-7,9,12,14-16,22-23H,2,4,8,10H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 618.32 g/mol, XLogP of -0.42, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(3-pyridin-3-ylpropoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90656221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).