[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium

C15H35N4O6P2+ — CID 139527078

IUPAC[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium
SMILESCC[C@H](C)O[C@@H](CN)COP(=O)(NC)N1C[C@@H](CO[P+](=O)NC)O[C@@H](C)C1
InChIInChI=1S/C15H35N4O6P2/c1-6-12(2)24-14(7-16)11-23-27(21,18-5)19-8-13(3)25-15(9-19)10-22-26(20)17-4/h12-15H,6-11,16H2,1-5H3,(H,17,20)(H,18,21)/q+1/t12-,13-,14-,15-,27?/m0/s1
InChIKeyQKQRXMJDXRWTET-HRQTWVAWSA-N
MW429.42 g/mol
LogP1.46
Rot. Bonds13

About [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium

[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium (PubChem CID 139527078) has the molecular formula C15H35N4O6P2+ and a molecular weight of 429.42 g/mol. Its IUPAC name is [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium.

Molecular Properties

Compound Name[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium
PubChem CID139527078
Molecular FormulaC15H35N4O6P2+
Molecular Weight429.42 g/mol
Exact Mass429.20
IUPAC Name[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium
SMILESCC[C@H](C)O[C@@H](CN)COP(=O)(NC)N1C[C@@H](CO[P+](=O)NC)O[C@@H](C)C1
InChIInChI=1S/C15H35N4O6P2/c1-6-12(2)24-14(7-16)11-23-27(21,18-5)19-8-13(3)25-15(9-19)10-22-26(20)17-4/h12-15H,6-11,16H2,1-5H3,(H,17,20)(H,18,21)/q+1/t12-,13-,14-,15-,27?/m0/s1
InChIKeyQKQRXMJDXRWTET-HRQTWVAWSA-N
XLogP1.46
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium?
The IUPAC name of [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium (CID 139527078) is [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium.
What is the SMILES notation for [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium?
The canonical SMILES for [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium is CC[C@H](C)O[C@@H](CN)COP(=O)(NC)N1C[C@@H](CO[P+](=O)NC)O[C@@H](C)C1.
What is the InChIKey of [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium?
The InChIKey is QKQRXMJDXRWTET-HRQTWVAWSA-N. The full InChI is InChI=1S/C15H35N4O6P2/c1-6-12(2)24-14(7-16)11-23-27(21,18-5)19-8-13(3)25-15(9-19)10-22-26(20)17-4/h12-15H,6-11,16H2,1-5H3,(H,17,20)(H,18,21)/q+1/t12-,13-,14-,15-,27?/m0/s1.
What are the key properties of [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium?
[(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium has a molecular weight of 429.42 g/mol, XLogP of 1.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-4-[[(2S)-3-amino-2-[(2S)-butan-2-yl]oxypropoxy]-(methylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(methylamino)-oxophosphanium is sourced from PubChem (CID 139527078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).