(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol

C21H26N10O11P2 — CID 155062808

IUPAC(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol
SMILESCOP1(=O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O1
InChIInChI=1S/C21H26N10O11P2/c1-36-44(35)38-4-11-16(15(32)21(40-11)31-8-29-14-18(23)25-6-27-20(14)31)42-43(33,34)37-3-10-9(41-44)2-12(39-10)30-7-28-13-17(22)24-5-26-19(13)30/h5-12,15-16,21,32H,2-4H2,1H3,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t9-,10?,11?,12+,15+,16+,21+,44?/m0/s1
InChIKeyKIOWBMVBTSLFCQ-FVJCNLRUSA-N
MW656.45 g/mol
LogP0.05
Rot. Bonds3

About (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol

(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol (PubChem CID 155062808) has the molecular formula C21H26N10O11P2 and a molecular weight of 656.45 g/mol. Its IUPAC name is (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol.

Molecular Properties

Compound Name(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol
PubChem CID155062808
Molecular FormulaC21H26N10O11P2
Molecular Weight656.45 g/mol
Exact Mass656.13
IUPAC Name(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol
SMILESCOP1(=O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O1
InChIInChI=1S/C21H26N10O11P2/c1-36-44(35)38-4-11-16(15(32)21(40-11)31-8-29-14-18(23)25-6-27-20(14)31)42-43(33,34)37-3-10-9(41-44)2-12(39-10)30-7-28-13-17(22)24-5-26-19(13)30/h5-12,15-16,21,32H,2-4H2,1H3,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t9-,10?,11?,12+,15+,16+,21+,44?/m0/s1
InChIKeyKIOWBMVBTSLFCQ-FVJCNLRUSA-N
XLogP0.05
TPSA278.45 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.45
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol with MolForge

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Related Compounds

(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
calcium;(4aR,6R,7R,7aS)-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;hydride;phosphane
CID 173089235
(1S,6R,8R,9S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 122451791
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-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 102110784
[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
CID 3036950
8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146352154
9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-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-methyl-1H-purin-6-one
CID 158102053
2-amino-9-[17-(6-aminopurin-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 138107821
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-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 136969326
9-[(1R,6R,8R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 166940945

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol?
The IUPAC name of (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol (CID 155062808) is (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol.
What is the SMILES notation for (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol?
The canonical SMILES for (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol is COP1(=O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O1.
What is the InChIKey of (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol?
The InChIKey is KIOWBMVBTSLFCQ-FVJCNLRUSA-N. The full InChI is InChI=1S/C21H26N10O11P2/c1-36-44(35)38-4-11-16(15(32)21(40-11)31-8-29-14-18(23)25-6-27-20(14)31)42-43(33,34)37-3-10-9(41-44)2-12(39-10)30-7-28-13-17(22)24-5-26-19(13)30/h5-12,15-16,21,32H,2-4H2,1H3,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t9-,10?,11?,12+,15+,16+,21+,44?/m0/s1.
What are the key properties of (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol?
(1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol has a molecular weight of 656.45 g/mol, XLogP of 0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S,17R)-8,17-bis(6-aminopurin-9-yl)-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol is sourced from PubChem (CID 155062808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).