(1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile

C21H20FN9O8P2S2 — CID 170102181

About (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile

(1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile (PubChem CID 170102181) has the molecular formula C21H20FN9O8P2S2 and a molecular weight of 671.53 g/mol. Its IUPAC name is (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile.

Molecular Properties

• Compound Name: (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile
• PubChem CID: 170102181
• Molecular Formula: C21H20FN9O8P2S2
• Molecular Weight: 671.53 g/mol
• Exact Mass: 671.03
• IUPAC Name: (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile
• SMILES: N#Cc1cnc2c(c1)nc1n2CCOP(O)(=S)O/C=C/[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(=O)(S)OC1)[C@@H]2F
• InChI: InChI=1S/C21H20FN9O8P2S2/c22-14-12-1-3-35-40(33,42)36-4-2-30-13(27-11-5-10(6-23)7-25-17(11)30)8-37-41(34,43)39-16(14)20(38-12)31-9-26-15-18(31)28-21(24)29-19(15)32/h1,3,5,7,9,12,14,16,20H,2,4,8H2,(H,33,42)(H,34,43)(H3,24,28,29,32)/b3-1+/t12-,14-,16-,20-,40?,41?/m1/s1
• InChIKey: FLNYBTSBYMNURK-IBBYOZEXSA-N
• XLogP: 1.97
• TPSA: 227.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.53
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile?

The IUPAC name of (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile (CID 170102181) is (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile.

What is the SMILES notation for (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile?

The canonical SMILES for (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile is N#Cc1cnc2c(c1)nc1n2CCOP(O)(=S)O/C=C/[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(=O)(S)OC1)[C@@H]2F.

What is the InChIKey of (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile?

The InChIKey is FLNYBTSBYMNURK-IBBYOZEXSA-N. The full InChI is InChI=1S/C21H20FN9O8P2S2/c22-14-12-1-3-35-40(33,42)36-4-2-30-13(27-11-5-10(6-23)7-25-17(11)30)8-37-41(34,43)39-16(14)20(38-12)31-9-26-15-18(31)28-21(24)29-19(15)32/h1,3,5,7,9,12,14,16,20H,2,4,8H2,(H,33,42)(H,34,43)(H3,24,28,29,32)/b3-1+/t12-,14-,16-,20-,40?,41?/m1/s1.

What are the key properties of (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile?

(1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile has a molecular weight of 671.53 g/mol, XLogP of 1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,20E,22R,24R,25R)-24-(2-amino-6-oxo-1H-purin-9-yl)-25-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,23-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8(13),9,11,20-pentaene-10-carbonitrile is sourced from PubChem (CID 170102181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).