(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one

C39H66N5O11P — CID 158421325

IUPAC(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CC(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C39H66N5O11P/c1-14-29(46)39(10)32(44(36(48)55-39)18-16-15-17-41-42-40)22(2)19-28(45)23(3)21-38(9,50-13)33(25(5)30-26(6)34(47)54-37(7,8)53-30)52-35-31(56-49)27(43(11)12)20-24(4)51-35/h22-25,27,29,31-33,35,46H,14-21H2,1-13H3/t22-,23+,24?,25-,27?,29+,31?,32+,33+,35-,38+,39+/m0/s1
InChIKeySJLMZMSLMNZDRN-XMZDSTEKSA-N
MW811.95 g/mol
LogP6.78
Rot. Bonds21

About (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one

(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 158421325) has the molecular formula C39H66N5O11P and a molecular weight of 811.95 g/mol. Its IUPAC name is (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID158421325
Molecular FormulaC39H66N5O11P
Molecular Weight811.95 g/mol
Exact Mass811.45
IUPAC Name(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one
SMILESCC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CC(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C39H66N5O11P/c1-14-29(46)39(10)32(44(36(48)55-39)18-16-15-17-41-42-40)22(2)19-28(45)23(3)21-38(9,50-13)33(25(5)30-26(6)34(47)54-37(7,8)53-30)52-35-31(56-49)27(43(11)12)20-24(4)51-35/h22-25,27,29,31-33,35,46H,14-21H2,1-13H3/t22-,23+,24?,25-,27?,29+,31?,32+,33+,35-,38+,39+/m0/s1
InChIKeySJLMZMSLMNZDRN-XMZDSTEKSA-N
XLogP6.78
TPSA199.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.95
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one (CID 158421325) is (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one is CC[C@@H](O)[C@@]1(C)OC(=O)N(CCCCN=[N+]=[N-])[C@@H]1[C@@H](C)CC(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1P=O)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is SJLMZMSLMNZDRN-XMZDSTEKSA-N. The full InChI is InChI=1S/C39H66N5O11P/c1-14-29(46)39(10)32(44(36(48)55-39)18-16-15-17-41-42-40)22(2)19-28(45)23(3)21-38(9,50-13)33(25(5)30-26(6)34(47)54-37(7,8)53-30)52-35-31(56-49)27(43(11)12)20-24(4)51-35/h22-25,27,29,31-33,35,46H,14-21H2,1-13H3/t22-,23+,24?,25-,27?,29+,31?,32+,33+,35-,38+,39+/m0/s1.
What are the key properties of (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one?
(4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 811.95 g/mol, XLogP of 6.78, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-(4-azidobutyl)-4-[(2S,5R,7R,8R,9R)-8-[(2S)-4-(dimethylamino)-6-methyl-3-phosphorosooxan-2-yl]oxy-7-methoxy-5,7-dimethyl-4-oxo-9-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)decan-2-yl]-5-[(1R)-1-hydroxypropyl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 158421325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).