(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium

C25H32ClFN7O7P — CID 140833368

IUPAC(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N/N=[P+](\[O-])Oc1ccccc1OC[C@@]1(C)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C25H32ClFN7O7P/c1-13(2)39-23(36)14(3)31-32-42(37)41-16-10-8-7-9-15(16)38-11-25(4)19(35)17(27)22(40-25)34-12-28-18-20(33(5)6)29-24(26)30-21(18)34/h7-10,12-14,17,19,22,31,35H,11H2,1-6H3/t14-,17+,19-,22+,25+/m0/s1
InChIKeyAANSSHZYLXNQSJ-KIHPXUHOSA-N
MW628.00 g/mol
LogP2.69
Rot. Bonds11

About (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium

(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium (PubChem CID 140833368) has the molecular formula C25H32ClFN7O7P and a molecular weight of 628.00 g/mol. Its IUPAC name is (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium.

Molecular Properties

Compound Name(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium
PubChem CID140833368
Molecular FormulaC25H32ClFN7O7P
Molecular Weight628.00 g/mol
Exact Mass627.18
IUPAC Name(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium
SMILESCC(C)OC(=O)[C@H](C)N/N=[P+](\[O-])Oc1ccccc1OC[C@@]1(C)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C25H32ClFN7O7P/c1-13(2)39-23(36)14(3)31-32-42(37)41-16-10-8-7-9-15(16)38-11-25(4)19(35)17(27)22(40-25)34-12-28-18-20(33(5)6)29-24(26)30-21(18)34/h7-10,12-14,17,19,22,31,35H,11H2,1-6H3/t14-,17+,19-,22+,25+/m0/s1
InChIKeyAANSSHZYLXNQSJ-KIHPXUHOSA-N
XLogP2.69
TPSA168.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.00
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium?
The IUPAC name of (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium (CID 140833368) is (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium.
What is the SMILES notation for (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium?
The canonical SMILES for (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium is CC(C)OC(=O)[C@H](C)N/N=[P+](\[O-])Oc1ccccc1OC[C@@]1(C)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium?
The InChIKey is AANSSHZYLXNQSJ-KIHPXUHOSA-N. The full InChI is InChI=1S/C25H32ClFN7O7P/c1-13(2)39-23(36)14(3)31-32-42(37)41-16-10-8-7-9-15(16)38-11-25(4)19(35)17(27)22(40-25)34-12-28-18-20(33(5)6)29-24(26)30-21(18)34/h7-10,12-14,17,19,22,31,35H,11H2,1-6H3/t14-,17+,19-,22+,25+/m0/s1.
What are the key properties of (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium?
(E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium has a molecular weight of 628.00 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium is sourced from PubChem (CID 140833368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).