(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine

C22H37N5O12P2 — CID 24814383

IUPAC(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1c2ccn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3C[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22N4O12P2.C6H15N/c17-14-7-1-2-19-11-3-8(21)9(30-11)4-28-33(24,25)32-34(26,27)29-5-10-12(22)13(23)16(31-10)20(14)6-18-15(7)19;1-4-7(5-2)6-3/h1-2,6,8-13,16-17,21-23H,3-5H2,(H2,24,25,26,27);4-6H2,1-3H3/t8-,9+,10+,11+,12+,13+,16+;/m0./s1
InChIKeyCJOBTLCKVXKOIV-AZYMGJDCSA-N
MW625.51 g/mol
LogP-0.85
Rot. Bonds3

About (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine

(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine (PubChem CID 24814383) has the molecular formula C22H37N5O12P2 and a molecular weight of 625.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine.

Molecular Properties

Compound Name(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine
PubChem CID24814383
Molecular FormulaC22H37N5O12P2
Molecular Weight625.51 g/mol
Exact Mass625.19
IUPAC Name(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1c2ccn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3C[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22N4O12P2.C6H15N/c17-14-7-1-2-19-11-3-8(21)9(30-11)4-28-33(24,25)32-34(26,27)29-5-10-12(22)13(23)16(31-10)20(14)6-18-15(7)19;1-4-7(5-2)6-3/h1-2,6,8-13,16-17,21-23H,3-5H2,(H2,24,25,26,27);4-6H2,1-3H3/t8-,9+,10+,11+,12+,13+,16+;/m0./s1
InChIKeyCJOBTLCKVXKOIV-AZYMGJDCSA-N
XLogP-0.85
TPSA235.23 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine?
The IUPAC name of (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine (CID 24814383) is (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine.
What is the SMILES notation for (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine?
The canonical SMILES for (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine is CCN(CC)CC.Nc1c2ccn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3C[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine?
The InChIKey is CJOBTLCKVXKOIV-AZYMGJDCSA-N. The full InChI is InChI=1S/C16H22N4O12P2.C6H15N/c17-14-7-1-2-19-11-3-8(21)9(30-11)4-28-33(24,25)32-34(26,27)29-5-10-12(22)13(23)16(31-10)20(14)6-18-15(7)19;1-4-7(5-2)6-3/h1-2,6,8-13,16-17,21-23H,3-5H2,(H2,24,25,26,27);4-6H2,1-3H3/t8-,9+,10+,11+,12+,13+,16+;/m0./s1.
What are the key properties of (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine?
(2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine has a molecular weight of 625.51 g/mol, XLogP of -0.85, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,13R,14S,16R)-24-amino-10-hydroxy-8-oxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,22-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14-triol;N,N-diethylethanamine is sourced from PubChem (CID 24814383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).