[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C24H34NO5PS — CID 131953629

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCc1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)sc1C
InChIInChI=1S/C24H34NO5PS/c1-16-9-23(32-17(16)2)14-29-13-18-3-4-20-11-21(6-5-19(20)10-18)22-7-8-24(25,12-22)15-30-31(26,27)28/h5-6,9,11,18,22H,3-4,7-8,10,12-15,25H2,1-2H3,(H2,26,27,28)/t18-,22+,24-/m1/s1
InChIKeyRVJFCSVEYMOOFK-RVSNTGDXSA-N
MW479.58 g/mol
LogP4.76
Rot. Bonds8

About [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953629) has the molecular formula C24H34NO5PS and a molecular weight of 479.58 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953629
Molecular FormulaC24H34NO5PS
Molecular Weight479.58 g/mol
Exact Mass479.19
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCc1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)sc1C
InChIInChI=1S/C24H34NO5PS/c1-16-9-23(32-17(16)2)14-29-13-18-3-4-20-11-21(6-5-19(20)10-18)22-7-8-24(25,12-22)15-30-31(26,27)28/h5-6,9,11,18,22H,3-4,7-8,10,12-15,25H2,1-2H3,(H2,26,27,28)/t18-,22+,24-/m1/s1
InChIKeyRVJFCSVEYMOOFK-RVSNTGDXSA-N
XLogP4.76
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953629) is [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is Cc1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)sc1C.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is RVJFCSVEYMOOFK-RVSNTGDXSA-N. The full InChI is InChI=1S/C24H34NO5PS/c1-16-9-23(32-17(16)2)14-29-13-18-3-4-20-11-21(6-5-19(20)10-18)22-7-8-24(25,12-22)15-30-31(26,27)28/h5-6,9,11,18,22H,3-4,7-8,10,12-15,25H2,1-2H3,(H2,26,27,28)/t18-,22+,24-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 479.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(4,5-dimethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).