[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate

C16H18N2O12P2 — CID 98392372

IUPAC[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1COP(=O)(O)O)[C@H]1[C@H]2C(=O)N(COP(=O)(O)O)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C16H18N2O12P2/c19-13-9-5-1-2-6(10(9)14(20)17(13)3-29-31(23,24)25)8-7(5)11-12(8)16(22)18(15(11)21)4-30-32(26,27)28/h1-2,5-12H,3-4H2,(H2,23,24,25)(H2,26,27,28)/t5-,6-,7-,8-,9-,10-,11-,12-/m1/s1
InChIKeyASAZJSFNDYYGFI-KGQDQTHKSA-N
MW492.27 g/mol
LogP-1.62
Rot. Bonds6

About [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate

[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate (PubChem CID 98392372) has the molecular formula C16H18N2O12P2 and a molecular weight of 492.27 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
PubChem CID98392372
Molecular FormulaC16H18N2O12P2
Molecular Weight492.27 g/mol
Exact Mass492.03
IUPAC Name[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1COP(=O)(O)O)[C@H]1[C@H]2C(=O)N(COP(=O)(O)O)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C16H18N2O12P2/c19-13-9-5-1-2-6(10(9)14(20)17(13)3-29-31(23,24)25)8-7(5)11-12(8)16(22)18(15(11)21)4-30-32(26,27)28/h1-2,5-12H,3-4H2,(H2,23,24,25)(H2,26,27,28)/t5-,6-,7-,8-,9-,10-,11-,12-/m1/s1
InChIKeyASAZJSFNDYYGFI-KGQDQTHKSA-N
XLogP-1.62
TPSA208.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
CID 98388742
[(1R,2R,3R,7R,8S,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
CID 95906983
[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2R)-2-amino-4-methylpentanoate
CID 98392330
[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 98392329
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98496204
acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 3246685
(4-amino-2-oxo-1-pyridinyl)methyl dihydrogen phosphate
CID 138493368
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-bis(4-bromophenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124784835

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate (CID 98392372) is [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate is O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1COP(=O)(O)O)[C@H]1[C@H]2C(=O)N(COP(=O)(O)O)C(=O)[C@@H]2[C@H]31.
What is the InChIKey of [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate?
The InChIKey is ASAZJSFNDYYGFI-KGQDQTHKSA-N. The full InChI is InChI=1S/C16H18N2O12P2/c19-13-9-5-1-2-6(10(9)14(20)17(13)3-29-31(23,24)25)8-7(5)11-12(8)16(22)18(15(11)21)4-30-32(26,27)28/h1-2,5-12H,3-4H2,(H2,23,24,25)(H2,26,27,28)/t5-,6-,7-,8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate?
[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate has a molecular weight of 492.27 g/mol, XLogP of -1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 98392372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).