[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C14H16FN4O13P3-4 — CID 140875573

IUPAC[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCC#C[C@]1(O)[C@H](N2CCc3c(N)ncnc32)O[C@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1O
InChIInChI=1S/C14H20FN4O13P3/c1-2-4-13(21)11(20)14(15,6-29-34(25,26)32-35(27,28)31-33(22,23)24)30-12(13)19-5-3-8-9(16)17-7-18-10(8)19/h7,11-12,20-21H,3,5-6H2,1H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)/p-4/t11-,12+,13+,14+/m0/s1
InChIKeyPFUOFXDUUXQPJA-REWJHTLYSA-J
MW560.22 g/mol
LogP-3.63
Rot. Bonds8

About [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 140875573) has the molecular formula C14H16FN4O13P3-4 and a molecular weight of 560.22 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID140875573
Molecular FormulaC14H16FN4O13P3-4
Molecular Weight560.22 g/mol
Exact Mass559.99
IUPAC Name[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCC#C[C@]1(O)[C@H](N2CCc3c(N)ncnc32)O[C@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1O
InChIInChI=1S/C14H20FN4O13P3/c1-2-4-13(21)11(20)14(15,6-29-34(25,26)32-35(27,28)31-33(22,23)24)30-12(13)19-5-3-8-9(16)17-7-18-10(8)19/h7,11-12,20-21H,3,5-6H2,1H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)/p-4/t11-,12+,13+,14+/m0/s1
InChIKeyPFUOFXDUUXQPJA-REWJHTLYSA-J
XLogP-3.63
TPSA275.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.22
LogP ≤ 5-3.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 140875573) is [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CC#C[C@]1(O)[C@H](N2CCc3c(N)ncnc32)O[C@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1O.
What is the InChIKey of [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is PFUOFXDUUXQPJA-REWJHTLYSA-J. The full InChI is InChI=1S/C14H20FN4O13P3/c1-2-4-13(21)11(20)14(15,6-29-34(25,26)32-35(27,28)31-33(22,23)24)30-12(13)19-5-3-8-9(16)17-7-18-10(8)19/h7,11-12,20-21H,3,5-6H2,1H3,(H,25,26)(H,27,28)(H2,16,17,18)(H2,22,23,24)/p-4/t11-,12+,13+,14+/m0/s1.
What are the key properties of [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 560.22 g/mol, XLogP of -3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,4R,5R)-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140875573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).