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

C22H28N10O12P2 — CID 102110784

IUPAC9-[(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
SMILESCO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N10O12P2/c1-37-15-13-9(41-21(15)31-7-29-11-17(23)25-5-27-19(11)31)3-39-46(35,36)44-14-10(4-40-45(33,34)43-13)42-22(16(14)38-2)32-8-30-12-18(24)26-6-28-20(12)32/h5-10,13-16,21-22H,3-4H2,1-2H3,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyAAYBMQNNGKPFND-LAMCKDNKSA-N
MW686.47 g/mol
LogP-0.33
Rot. Bonds4

About 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

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 (PubChem CID 102110784) has the molecular formula C22H28N10O12P2 and a molecular weight of 686.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID102110784
Molecular FormulaC22H28N10O12P2
Molecular Weight686.47 g/mol
Exact Mass686.14
IUPAC Name9-[(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
SMILESCO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N10O12P2/c1-37-15-13-9(41-21(15)31-7-29-11-17(23)25-5-27-19(11)31)3-39-46(35,36)44-14-10(4-40-45(33,34)43-13)42-22(16(14)38-2)32-8-30-12-18(24)26-6-28-20(12)32/h5-10,13-16,21-22H,3-4H2,1-2H3,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
InChIKeyAAYBMQNNGKPFND-LAMCKDNKSA-N
XLogP-0.33
TPSA287.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-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 102110783
(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,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
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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-18-ol
CID 126567574
(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,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
2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
CID 10412220
(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129203179
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-9-propan-2-yloxy-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 155122024
9-[(1S,6R,8R,9S,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174009229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@@H]3OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is AAYBMQNNGKPFND-LAMCKDNKSA-N. The full InChI is InChI=1S/C22H28N10O12P2/c1-37-15-13-9(41-21(15)31-7-29-11-17(23)25-5-27-19(11)31)3-39-46(35,36)44-14-10(4-40-45(33,34)43-13)42-22(16(14)38-2)32-8-30-12-18(24)26-6-28-20(12)32/h5-10,13-16,21-22H,3-4H2,1-2H3,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.47 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102110784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).