2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide

C29H38N10O13P2S2 — CID 162693691

IUPAC2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide
SMILESNCC(=O)NCOCCn1cnc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c1=O
InChIInChI=1S/C29H38N10O13P2S2/c30-6-17(40)36-13-46-5-4-37-11-35-26-19(27(37)43)34-12-39(26)29-23-20(41)15(49-29)8-47-53(44,55)51-22-16(9-48-54(45,56)52-23)50-28(21(22)42)38-7-14-2-1-3-31-24-18(14)25(38)33-10-32-24/h7,10-12,15-16,20-23,28-29,41-42H,1-6,8-9,13,30H2,(H,36,40)(H,44,55)(H,45,56)(H,31,32,33)/t15-,16-,20-,21-,22-,23-,28-,29-,53?,54?/m1/s1
InChIKeyNYMFWOYFTUNSFY-OTVAPBKISA-N
MW860.76 g/mol
LogP-1.79
Rot. Bonds8

About 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide

2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide (PubChem CID 162693691) has the molecular formula C29H38N10O13P2S2 and a molecular weight of 860.76 g/mol. Its IUPAC name is 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide
PubChem CID162693691
Molecular FormulaC29H38N10O13P2S2
Molecular Weight860.76 g/mol
Exact Mass860.15
IUPAC Name2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide
SMILESNCC(=O)NCOCCn1cnc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c1=O
InChIInChI=1S/C29H38N10O13P2S2/c30-6-17(40)36-13-46-5-4-37-11-35-26-19(27(37)43)34-12-39(26)29-23-20(41)15(49-29)8-47-53(44,55)51-22-16(9-48-54(45,56)52-23)50-28(21(22)42)38-7-14-2-1-3-31-24-18(14)25(38)33-10-32-24/h7,10-12,15-16,20-23,28-29,41-42H,1-6,8-9,13,30H2,(H,36,40)(H,44,55)(H,45,56)(H,31,32,33)/t15-,16-,20-,21-,22-,23-,28-,29-,53?,54?/m1/s1
InChIKeyNYMFWOYFTUNSFY-OTVAPBKISA-N
XLogP-1.79
TPSA296.10 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.76
LogP ≤ 5-1.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide with MolForge

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Related Compounds

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-3,12,18-trihydroxy-12-oxo-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
CID 152947103
(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 156899858
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
CID 162693591
2-trimethylsilylethyl N-[1-[[[6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-2-yl]amino]methyl]cyclopropyl]carbamate
CID 162693782
1-(3-hydroxypropyl)-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-one
CID 163723503
(1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 147057661
2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-9,12-dihydroxy-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 166937603
1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-one
CID 156579666
bis(triethylazanium);2-trimethylsilylethyl N-[2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethoxymethylamino]-2-oxoethyl]carbamate
CID 162693724
(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 162693632
(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(aminomethyl)purin-9-yl]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 163804914
(1R,6R,8R,10S,15R,17R,18R)-17-[6-amino-2-[(2-amino-2-methylpropyl)amino]purin-9-yl]-12,18-dihydroxy-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-3-one
CID 166937559

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide?
The IUPAC name of 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide (CID 162693691) is 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide.
What is the SMILES notation for 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide?
The canonical SMILES for 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide is NCC(=O)NCOCCn1cnc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](O)[C@H](n5cc6c7c(ncnc75)NCCC6)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3O)c1=O.
What is the InChIKey of 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide?
The InChIKey is NYMFWOYFTUNSFY-OTVAPBKISA-N. The full InChI is InChI=1S/C29H38N10O13P2S2/c30-6-17(40)36-13-46-5-4-37-11-35-26-19(27(37)43)34-12-39(26)29-23-20(41)15(49-29)8-47-53(44,55)51-22-16(9-48-54(45,56)52-23)50-28(21(22)42)38-7-14-2-1-3-31-24-18(14)25(38)33-10-32-24/h7,10-12,15-16,20-23,28-29,41-42H,1-6,8-9,13,30H2,(H,36,40)(H,44,55)(H,45,56)(H,31,32,33)/t15-,16-,20-,21-,22-,23-,28-,29-,53?,54?/m1/s1.
What are the key properties of 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide?
2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide has a molecular weight of 860.76 g/mol, XLogP of -1.79, 8 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[6-oxo-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-1-yl]ethoxymethyl]acetamide is sourced from PubChem (CID 162693691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).