2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

About 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 159395564) has the molecular formula C63H69F3N36O27P6S6 and a molecular weight of 2197.71 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
PubChem CID	159395564
Molecular Formula	C63H69F3N36O27P6S6
Molecular Weight	2197.71 g/mol
Exact Mass	2196.18
IUPAC Name	2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
SMILES	[N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F.[N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F.[N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F
InChI	InChI=1S/3C21H23FN12O9P2S2/c322-10-8-3-38-45(37,47)43-15-12(31-32-25)9(41-20(15)33-5-27-11-7(23)1-2-26-16(11)33)4-39-44(36,46)42-14(10)19(40-8)34-6-28-13-17(34)29-21(24)30-18(13)35/h31-2,5-6,8-10,12,14-15,19-20H,3-4H2,(H2,23,26)(H,36,46)(H,37,47)(H3,24,29,30,35)/t3*8-,9-,10-,12-,14-,15-,19-,20-,44?,45?/m111/s1
InChIKey	LMQYPAGWUXGQCG-TWCGZCCWSA-N
XLogP	2.37
TPSA	872.76 Å²
H-Bond Donors	15
H-Bond Acceptors	54
Rotatable Bonds	9
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.71
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 159395564) is 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is [N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F.[N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F.[N-]=[N+]=N[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(N)ccnc21)[C@@H]3F.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is LMQYPAGWUXGQCG-TWCGZCCWSA-N. The full InChI is InChI=1S/3C21H23FN12O9P2S2/c3*22-10-8-3-38-45(37,47)43-15-12(31-32-25)9(41-20(15)33-5-27-11-7(23)1-2-26-16(11)33)4-39-44(36,46)42-14(10)19(40-8)34-6-28-13-17(34)29-21(24)30-18(13)35/h3*1-2,5-6,8-10,12,14-15,19-20H,3-4H2,(H2,23,26)(H,36,46)(H,37,47)(H3,24,29,30,35)/t3*8-,9-,10-,12-,14-,15-,19-,20-,44?,45?/m111/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9S,14S,16R,17R,18R)-16-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-azido-18-fluoro-3,11-dihydroxy-3,11-bis(sulfanylidene)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 159395564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).