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

C20H25N11O13P2 — CID 166177492

IUPAC9-[(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
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)nc(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1
InChIInChI=1S/C20H25N11O13P2/c21-13-7-14(27-19(22)26-13)30(3-24-7)17-10(33)11-6(42-17)2-40-46(37,38)44-12-9(32)5(1-39-45(35,36)43-11)41-18(12)31-4-25-8-15(31)28-20(23)29-16(8)34/h3-6,8-12,17-18,32-33H,1-2H2,(H,35,36)(H,37,38)(H2,23,29,34)(H4,21,22,26,27)/t5-,6-,8?,9-,10-,11-,12-,17-,18-/m1/s1
InChIKeyOIDIIXCFKHFOPJ-VNMRQCJWSA-N
MW689.43 g/mol
LogP-3.47
Rot. Bonds2

About 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

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 (PubChem CID 166177492) has the molecular formula C20H25N11O13P2 and a molecular weight of 689.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID166177492
Molecular FormulaC20H25N11O13P2
Molecular Weight689.43 g/mol
Exact Mass689.11
IUPAC Name9-[(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
SMILES[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)nc(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1
InChIInChI=1S/C20H25N11O13P2/c21-13-7-14(27-19(22)26-13)30(3-24-7)17-10(33)11-6(42-17)2-40-46(37,38)44-12-9(32)5(1-39-45(35,36)43-11)41-18(12)31-4-25-8-15(31)28-20(23)29-16(8)34/h3-6,8-12,17-18,32-33H,1-2H2,(H,35,36)(H,37,38)(H2,23,29,34)(H4,21,22,26,27)/t5-,6-,8?,9-,10-,11-,12-,17-,18-/m1/s1
InChIKeyOIDIIXCFKHFOPJ-VNMRQCJWSA-N
XLogP-3.47
TPSA346.99 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.43
LogP ≤ 5-3.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-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 166177454
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
9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
CID 166177457
9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-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 166177474
2-imino-9-[(1R,21R,23R,24R)-3,18,24-trihydroxy-3,18-dioxo-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-5H-purin-6-one
CID 162679736
(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 91666332
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
(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
Cyclic di-GMP sodium
CID 166450463
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-methylpurin-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 135961791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)nc(N)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is OIDIIXCFKHFOPJ-VNMRQCJWSA-N. The full InChI is InChI=1S/C20H25N11O13P2/c21-13-7-14(27-19(22)26-13)30(3-24-7)17-10(33)11-6(42-17)2-40-46(37,38)44-12-9(32)5(1-39-45(35,36)43-11)41-18(12)31-4-25-8-15(31)28-20(23)29-16(8)34/h3-6,8-12,17-18,32-33H,1-2H2,(H,35,36)(H,37,38)(H2,23,29,34)(H4,21,22,26,27)/t5-,6-,8?,9-,10-,11-,12-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 689.43 g/mol, XLogP of -3.47, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166177492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).