2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H21F3N10O9P2S2 — CID 137132345

IUPAC2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

SMILESNc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1

InChIInChI=1S/C20H21F3N10O9P2S2/c21-9-8-4-38-43(35,36)42-13-7(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-39-44(37,45)41-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34/h1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,36)(H,37,45)(H3,25,28,29,34)/t7-,8-,9+,12-,13-,17-,18-,44?/m1/s1

InChIKeyNPPQZBJUMWQXIN-NAJRHERQSA-N

MW728.52 g/mol

LogP0.74

Rot. Bonds2

About 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 137132345) has the molecular formula C20H21F3N10O9P2S2 and a molecular weight of 728.52 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
PubChem CID	137132345
Molecular Formula	C20H21F3N10O9P2S2
Molecular Weight	728.52 g/mol
Exact Mass	728.04
IUPAC Name	2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
SMILES	Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1
InChI	InChI=1S/C20H21F3N10O9P2S2/c21-9-8-4-38-43(35,36)42-13-7(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-39-44(37,45)41-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34/h1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,36)(H,37,45)(H3,25,28,29,34)/t7-,8-,9+,12-,13-,17-,18-,44?/m1/s1
InChIKey	NPPQZBJUMWQXIN-NAJRHERQSA-N
XLogP	0.74
TPSA	262.89 Å²
H-Bond Donors	5
H-Bond Acceptors	18
Rotatable Bonds	2
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.52
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 137132345) is 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(O)(=S)O[C@@H]2[C@H]3F)O[C@@H](n2nnc3c(N)ccnc32)C4(F)F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is NPPQZBJUMWQXIN-NAJRHERQSA-N. The full InChI is InChI=1S/C20H21F3N10O9P2S2/c21-9-8-4-38-43(35,36)42-13-7(40-18(20(13,22)23)33-14-10(30-31-33)6(24)1-2-26-14)3-39-44(37,45)41-12(9)17(46-8)32-5-27-11-15(32)28-19(25)29-16(11)34/h1-2,5,7-9,12-13,17-18H,3-4H2,(H2,24,26)(H,35,36)(H,37,45)(H3,25,28,29,34)/t7-,8-,9+,12-,13-,17-,18-,44?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10R,15R,17R,18R)-8-(7-aminotriazolo[4,5-b]pyridin-3-yl)-9,9,18-trifluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 137132345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).