(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate

C18H22N4O14P- — CID 101036929

IUPAC(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate
SMILESO=C1NC(=O)N2[C@H]3[C@@H]1[C@@H]1C([O-])=NC(=O)N([C@@H]13)[C@H]1O[C@H](COP(=O)(O)OC3C(O)[C@@H]2O[C@@H]3CO)C(O)C1O
InChIInChI=1S/C18H23N4O14P/c23-1-3-12-11(26)16(34-3)22-8-6(14(28)20-18(22)30)5-7(8)21(17(29)19-13(5)27)15-10(25)9(24)4(35-15)2-33-37(31,32)36-12/h3-12,15-16,23-26H,1-2H2,(H,31,32)(H,19,27,29)(H,20,28,30)/p-1/t3-,4-,5+,6+,7+,8+,9?,10?,11?,12?,15+,16+/m1/s1
InChIKeyUZRDEQDYUVXZDF-HYQJCGSJSA-M
MW549.36 g/mol
LogP-5.24
Rot. Bonds1

About (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate

(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate (PubChem CID 101036929) has the molecular formula C18H22N4O14P- and a molecular weight of 549.36 g/mol. Its IUPAC name is (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate.

Molecular Properties

Compound Name(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate
PubChem CID101036929
Molecular FormulaC18H22N4O14P-
Molecular Weight549.36 g/mol
Exact Mass549.09
IUPAC Name(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate
SMILESO=C1NC(=O)N2[C@H]3[C@@H]1[C@@H]1C([O-])=NC(=O)N([C@@H]13)[C@H]1O[C@H](COP(=O)(O)OC3C(O)[C@@H]2O[C@@H]3CO)C(O)C1O
InChIInChI=1S/C18H23N4O14P/c23-1-3-12-11(26)16(34-3)22-8-6(14(28)20-18(22)30)5-7(8)21(17(29)19-13(5)27)15-10(25)9(24)4(35-15)2-33-37(31,32)36-12/h3-12,15-16,23-26H,1-2H2,(H,31,32)(H,19,27,29)(H,20,28,30)/p-1/t3-,4-,5+,6+,7+,8+,9?,10?,11?,12?,15+,16+/m1/s1
InChIKeyUZRDEQDYUVXZDF-HYQJCGSJSA-M
XLogP-5.24
TPSA260.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.36
LogP ≤ 5-5.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate with MolForge

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Related Compounds

(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone
CID 135495796
(2R,4R,5R,10R,11R,12R,13R,26R)-7,11,23-trihydroxy-4-(hydroxymethyl)-12,26-dimethoxy-7-oxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-18(24)-ene-15,17,20,22-tetrone
CID 71537146
(2R,3R,4R,5R,10R,11R,13R,18R,19S,25R)-4,8,18-trihydroxy-11-(hydroxymethyl)-3,25-dimethoxy-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione
CID 10974076
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
1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione;azane
CID 122164789
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136503951
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(2,6-diaminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one
CID 166177492
Cyclic di-GMP sodium
CID 166450463
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dihydroxy-1,3-diazinane-2,4-dione
CID 89495305
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-imino-5H-purin-6-one
CID 166177478

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate?
The IUPAC name of (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate (CID 101036929) is (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate.
What is the SMILES notation for (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate?
The canonical SMILES for (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate is O=C1NC(=O)N2[C@H]3[C@@H]1[C@@H]1C([O-])=NC(=O)N([C@@H]13)[C@H]1O[C@H](COP(=O)(O)OC3C(O)[C@@H]2O[C@@H]3CO)C(O)C1O.
What is the InChIKey of (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate?
The InChIKey is UZRDEQDYUVXZDF-HYQJCGSJSA-M. The full InChI is InChI=1S/C18H23N4O14P/c23-1-3-12-11(26)16(34-3)22-8-6(14(28)20-18(22)30)5-7(8)21(17(29)19-13(5)27)15-10(25)9(24)4(35-15)2-33-37(31,32)36-12/h3-12,15-16,23-26H,1-2H2,(H,31,32)(H,19,27,29)(H,20,28,30)/p-1/t3-,4-,5+,6+,7+,8+,9?,10?,11?,12?,15+,16+/m1/s1.
What are the key properties of (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate?
(1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate has a molecular weight of 549.36 g/mol, XLogP of -5.24, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8S,9S,14S,16R,22R)-19,23,24,26-tetrahydroxy-16-(hydroxymethyl)-3,10,12,19-tetraoxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacos-4-en-5-olate is sourced from PubChem (CID 101036929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).