(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

C16H24N5O12P2+ — CID 11135984

IUPAC(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
SMILESNc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p+1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
InChIKeyAWTYYDFWRMRLNJ-KHIQETQXSA-O
MW540.34 g/mol
LogP-2.53
Rot. Bonds

About (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol

(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (PubChem CID 11135984) has the molecular formula C16H24N5O12P2+ and a molecular weight of 540.34 g/mol. Its IUPAC name is (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
PubChem CID11135984
Molecular FormulaC16H24N5O12P2+
Molecular Weight540.34 g/mol
Exact Mass540.09
IUPAC Name(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
SMILESNc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p+1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
InChIKeyAWTYYDFWRMRLNJ-KHIQETQXSA-O
XLogP-2.53
TPSA253.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.34
LogP ≤ 5-2.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol with MolForge

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Related Compounds

24-amino-8,10-dioxido-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol;hydron
CID 16760380
8,10-dihydroxy-24-imino-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-triene-3,4,14,15-tetrol
CID 22062770
(2R,3S,4R,5S,6R,13R,14S,15R,16R)-24-amino-6-(2-azidoethyl)-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19-diaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
CID 24863776
(1R,10R,11R,15R,16R,24R,25R,29S)-8-chloro-19,21-dihydroxy-13,13,27,27-tetramethyl-19,21-dioxo-12,14,18,20,22,26,28,31-octaoxa-4,7,9-triaza-2-azonia-19λ5,21λ5-diphosphaheptacyclo[22.5.1.12,6.110,16.05,9.011,15.025,29]dotriaconta-2(32),3,5,7-tetraen-32-amine
CID 11007177
(1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol
CID 101134061
(2R,3R,4S,5R)-23-amino-8-hydroxy-10-oxido-8,10-dioxo-7,9,11,14,24-pentaoxa-16,18,21-triaza-1-azonia-8λ5,10λ5-diphosphatetracyclo[17.3.1.12,5.016,20]tetracosa-1(23),17,19,21-tetraene-3,4-diol
CID 50916470
(1R,10R,11R,15R,16R,24R,25R,29S)-13,13,27,27-tetramethyl-19,21-dioxido-19,21-dioxo-12,14,18,20,22,26,28,31-octaoxa-4,7,9-triaza-2-azonia-19λ5,21λ5-diphosphaheptacyclo[22.5.1.12,6.110,16.05,9.011,15.025,29]dotriaconta-2(32),3,5,7-tetraen-32-amine;triethylazanium
CID 11274087
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-(2,3,4,5-13C4)furano[3,2-d](4,5,6-13C3)[1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 171381580
(2R,3R,4S,5R,13R,14R,15S,16R)-24-amino-8,8,10,10-tetraoxido-7,9,11,26-tetraoxa-17,19,22-triaza-1-azonia-8,10-diphosphoniapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol
CID 102270368
9-[(6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 163660946

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The IUPAC name of (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol (CID 11135984) is (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol.
What is the SMILES notation for (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The canonical SMILES for (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
The InChIKey is AWTYYDFWRMRLNJ-KHIQETQXSA-O. The full InChI is InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H2,26,27,28,29)/p+1/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol?
(2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol has a molecular weight of 540.34 g/mol, XLogP of -2.53, 0 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,13R,14S,15R,16R)-24-amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25-tetraoxa-17,19,22-triaza-1-azonia-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol is sourced from PubChem (CID 11135984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).