1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide

C23H26FN9O8P2S2 — CID 137452458

IUPAC1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(O)(=S)O[C@@H]1[C@@H]2F)C[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C23H26FN9O8P2S2/c24-16-15-7-39-42(35,44)38-6-12-10(4-14(12)32-9-29-18-20(25)27-8-28-22(18)32)5-37-43(36,45)41-19(16)23(40-15)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1
InChIKeyPZDXENXRFOJVCL-GUWOGLLQSA-N
MW701.60 g/mol
LogP1.25
Rot. Bonds3

About 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide

1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide (PubChem CID 137452458) has the molecular formula C23H26FN9O8P2S2 and a molecular weight of 701.60 g/mol. Its IUPAC name is 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide
PubChem CID137452458
Molecular FormulaC23H26FN9O8P2S2
Molecular Weight701.60 g/mol
Exact Mass701.08
IUPAC Name1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide
SMILESNC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(O)(=S)O[C@@H]1[C@@H]2F)C[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C23H26FN9O8P2S2/c24-16-15-7-39-42(35,44)38-6-12-10(4-14(12)32-9-29-18-20(25)27-8-28-22(18)32)5-37-43(36,45)41-19(16)23(40-15)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1
InChIKeyPZDXENXRFOJVCL-GUWOGLLQSA-N
XLogP1.25
TPSA230.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide?
The IUPAC name of 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide (CID 137452458) is 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide?
The canonical SMILES for 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide is NC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(O)(=S)O[C@@H]1[C@@H]2F)C[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide?
The InChIKey is PZDXENXRFOJVCL-GUWOGLLQSA-N. The full InChI is InChI=1S/C23H26FN9O8P2S2/c24-16-15-7-39-42(35,44)38-6-12-10(4-14(12)32-9-29-18-20(25)27-8-28-22(18)32)5-37-43(36,45)41-19(16)23(40-15)33-13-3-1-2-11(21(26)34)17(13)30-31-33/h1-3,8-10,12,14-16,19,23H,4-7H2,(H2,26,34)(H,35,44)(H,36,45)(H2,25,27,28)/t10-,12-,14-,15-,16-,19-,23-,42?,43?/m1/s1.
What are the key properties of 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide?
1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide is sourced from PubChem (CID 137452458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).