(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

C28H46N6O12P2 — CID 11274087

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@H]3COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@@H]5OC(C)(C)O[C@@H]54)n4cnc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1.CC[NH+](CC)CC
InChIInChI=1S/C22H31N5O12P2.C6H15N/c1-21(2)35-14-10-5-11(15(14)36-21)26-9-25-19-13(18(26)23)24-8-27(19)20-17-16(37-22(3,4)38-17)12(34-20)7-33-41(30,31)39-40(28,29)32-6-10;1-4-7(5-2)6-3/h8-12,14-17,20,23H,5-7H2,1-4H3,(H2,28,29,30,31);4-6H2,1-3H3/t10-,11-,12-,14-,15+,16-,17-,20-;/m1./s1
InChIKeyHFSNNXULJQLYCI-MTDHYEJWSA-N
MW720.65 g/mol
LogP-0.27
Rot. Bonds3

About (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

(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 (PubChem CID 11274087) has the molecular formula C28H46N6O12P2 and a molecular weight of 720.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11274087
Molecular FormulaC28H46N6O12P2
Molecular Weight720.65 g/mol
Exact Mass720.26
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@H]3COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@@H]5OC(C)(C)O[C@@H]54)n4cnc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1.CC[NH+](CC)CC
InChIInChI=1S/C22H31N5O12P2.C6H15N/c1-21(2)35-14-10-5-11(15(14)36-21)26-9-25-19-13(18(26)23)24-8-27(19)20-17-16(37-22(3,4)38-17)12(34-20)7-33-41(30,31)39-40(28,29)32-6-10;1-4-7(5-2)6-3/h8-12,14-17,20,23H,5-7H2,1-4H3,(H2,28,29,30,31);4-6H2,1-3H3/t10-,11-,12-,14-,15+,16-,17-,20-;/m1./s1
InChIKeyHFSNNXULJQLYCI-MTDHYEJWSA-N
XLogP-0.27
TPSA219.15 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.65
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;triethylazanium
CID 90479783
9-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 10690980
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110783
(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
(1R,9S,10R,14R)-12,12-dimethyl-7,11,13,15-tetraoxa-2,4-diazatetracyclo[7.5.1.02,6.010,14]pentadeca-3,5-diene-5-carboxamide
CID 58241310
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162453915
(2R,7S,8R)-5,5,11-trimethyl-4,6,18-trioxa-1,12,15-triaza-10-azoniapentacyclo[8.6.1.12,8.03,7.014,17]octadeca-10(17),11,13,15-tetraen-13-amine
CID 91214278
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 6779534

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@H]3COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@@H]5OC(C)(C)O[C@@H]54)n4cnc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1.CC[NH+](CC)CC.
What is the InChIKey of (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?
The InChIKey is HFSNNXULJQLYCI-MTDHYEJWSA-N. The full InChI is InChI=1S/C22H31N5O12P2.C6H15N/c1-21(2)35-14-10-5-11(15(14)36-21)26-9-25-19-13(18(26)23)24-8-27(19)20-17-16(37-22(3,4)38-17)12(34-20)7-33-41(30,31)39-40(28,29)32-6-10;1-4-7(5-2)6-3/h8-12,14-17,20,23H,5-7H2,1-4H3,(H2,28,29,30,31);4-6H2,1-3H3/t10-,11-,12-,14-,15+,16-,17-,20-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 720.65 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11274087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).