(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

C22H31ClN5O12P2+ — CID 11007177

IUPAC(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
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)n4c(Cl)nc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1
InChIInChI=1S/C22H30ClN5O12P2/c1-21(2)36-13-9-5-10(14(13)37-21)27-8-25-18-12(17(27)24)26-20(23)28(18)19-16-15(38-22(3,4)39-16)11(35-19)7-34-42(31,32)40-41(29,30)33-6-9/h8-11,13-16,19,24H,5-7H2,1-4H3,(H2,29,30,31,32)/p+1/t9-,10-,11-,13-,14+,15-,16-,19-/m1/s1
InChIKeyFSVZRVXKPHFUQY-CXVOLFIRSA-O
MW654.91 g/mol
LogP1.72
Rot. Bonds

About (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

(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 (PubChem CID 11007177) has the molecular formula C22H31ClN5O12P2+ and a molecular weight of 654.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11007177
Molecular FormulaC22H31ClN5O12P2+
Molecular Weight654.91 g/mol
Exact Mass654.11
IUPAC Name(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
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)n4c(Cl)nc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1
InChIInChI=1S/C22H30ClN5O12P2/c1-21(2)36-13-9-5-10(14(13)37-21)27-8-25-18-12(17(27)24)26-20(23)28(18)19-16-15(38-22(3,4)39-16)11(35-19)7-34-42(31,32)40-41(29,30)33-6-9/h8-11,13-16,19,24H,5-7H2,1-4H3,(H2,29,30,31,32)/p+1/t9-,10-,11-,13-,14+,15-,16-,19-/m1/s1
InChIKeyFSVZRVXKPHFUQY-CXVOLFIRSA-O
XLogP1.72
TPSA209.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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)-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 with MolForge

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Related Compounds

(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
(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,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352
(1R,20R,21R,25R)-3-amino-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)
CID 11491112
(1R,20R,21R,25R)-3-bromo-15,17-dihydroxy-23,23-dimethyl-15,17-dioxo-11,14,16,18,22,24,26-heptaoxa-2,4,7,9-tetraza-15λ5,17λ5-diphosphapentacyclo[18.5.1.15,9.02,6.021,25]heptacosa-3,5,7-trien-27-one;bis(N,N-diethylethanamine)
CID 11228158
(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90663003
(1R,13R,14R,18R)-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
CID 15596166
(4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755048
(1R,6R,8R)-8-(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 89338614
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
CID 146352179
CID 131870794
CID 131870794

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)n4c(Cl)nc5c(N)[n+](cnc54)[C@H](C3)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is FSVZRVXKPHFUQY-CXVOLFIRSA-O. The full InChI is InChI=1S/C22H30ClN5O12P2/c1-21(2)36-13-9-5-10(14(13)37-21)27-8-25-18-12(17(27)24)26-20(23)28(18)19-16-15(38-22(3,4)39-16)11(35-19)7-34-42(31,32)40-41(29,30)33-6-9/h8-11,13-16,19,24H,5-7H2,1-4H3,(H2,29,30,31,32)/p+1/t9-,10-,11-,13-,14+,15-,16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.91 g/mol, XLogP of 1.72, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11007177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).