2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one

C21H24N9O8P — CID 137149449

IUPAC2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC3CC[C@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIInChI=1S/C21H24N9O8P/c22-21-27-17-15(19(32)28-21)26-8-30(17)20-11-4-10(36-20)2-1-9-3-13(37-12(9)5-35-39(33,34)38-11)29-7-25-14-16(29)23-6-24-18(14)31/h6-13,20H,1-5H2,(H,33,34)(H,23,24,31)(H3,22,27,28,32)/t9-,10?,11+,12+,13+,20+/m0/s1
InChIKeyGVTLQCBXSIQRMR-ZXLRYFNESA-N
MW561.45 g/mol
LogP0.32
Rot. Bonds2

About 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one

2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one (PubChem CID 137149449) has the molecular formula C21H24N9O8P and a molecular weight of 561.45 g/mol. Its IUPAC name is 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
PubChem CID137149449
Molecular FormulaC21H24N9O8P
Molecular Weight561.45 g/mol
Exact Mass561.15
IUPAC Name2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2OC3CC[C@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIInChI=1S/C21H24N9O8P/c22-21-27-17-15(19(32)28-21)26-8-30(17)20-11-4-10(36-20)2-1-9-3-13(37-12(9)5-35-39(33,34)38-11)29-7-25-14-16(29)23-6-24-18(14)31/h6-13,20H,1-5H2,(H,33,34)(H,23,24,31)(H3,22,27,28,32)/t9-,10?,11+,12+,13+,20+/m0/s1
InChIKeyGVTLQCBXSIQRMR-ZXLRYFNESA-N
XLogP0.32
TPSA227.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,6S,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-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 135961756
2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
CID 137149351
2-amino-9-[(6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 136602236
9-[(1S,6S,10S,15R)-3,12-dihydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 137292819
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-dioxo-17-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;bis(N,N-diethylethanamine)
CID 162651468
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12-trihydroxy-18-methoxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 137132497
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
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,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-[(1R,6R,8R,9S,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-fluoro-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895709
2-amino-9-[(1R,6R,8R,9S,10R,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]-1H-purin-6-one
CID 137102518
Cyclic di-GMP sodium
CID 166450463

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one (CID 137149449) is 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3CC[C@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
The InChIKey is GVTLQCBXSIQRMR-ZXLRYFNESA-N. The full InChI is InChI=1S/C21H24N9O8P/c22-21-27-17-15(19(32)28-21)26-8-30(17)20-11-4-10(36-20)2-1-9-3-13(37-12(9)5-35-39(33,34)38-11)29-7-25-14-16(29)23-6-24-18(14)31/h6-13,20H,1-5H2,(H,33,34)(H,23,24,31)(H3,22,27,28,32)/t9-,10?,11+,12+,13+,20+/m0/s1.
What are the key properties of 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one?
2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one has a molecular weight of 561.45 g/mol, XLogP of 0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4S,6R,8S,13R,14R)-11-hydroxy-11-oxo-6-(6-oxo-1H-purin-9-yl)-7,10,12,15-tetraoxa-11λ5-phosphatricyclo[11.2.1.04,8]hexadecan-14-yl]-1H-purin-6-one is sourced from PubChem (CID 137149449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).