[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate

C28H35F2N9O12P2S — CID 162391168

IUPAC[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate

SMILESCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F

InChIInChI=1S/C28H35F2N9O12P2S/c1-2-3-4-5-16(40)46-13-54-53(44)48-7-15-21(18(30)27(50-15)38-10-36-19-23(31)32-8-33-24(19)38)45-12-52(42,43)47-6-14-17(29)22(51-53)28(49-14)39-11-37-20-25(39)34-9-35-26(20)41/h8-11,14-15,17-18,21-22,27-28H,2-7,12-13H2,1H3,(H,42,43)(H2,31,32,33)(H,34,35,41)/t14-,15-,17-,18-,21-,22-,27-,28-,53?/m1/s1

InChIKeyBXPXZPBRBOUXMG-HHPVDKTBSA-N

MW821.65 g/mol

LogP2.90

Rot. Bonds9

About [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate (PubChem CID 162391168) has the molecular formula C28H35F2N9O12P2S and a molecular weight of 821.65 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate.

Molecular Properties

Compound Name	[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate
PubChem CID	162391168
Molecular Formula	C28H35F2N9O12P2S
Molecular Weight	821.65 g/mol
Exact Mass	821.16
IUPAC Name	[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate
SMILES	CCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F
InChI	InChI=1S/C28H35F2N9O12P2S/c1-2-3-4-5-16(40)46-13-54-53(44)48-7-15-21(18(30)27(50-15)38-10-36-19-23(31)32-8-33-24(19)38)45-12-52(42,43)47-6-14-17(29)22(51-53)28(49-14)39-11-37-20-25(39)34-9-35-26(20)41/h8-11,14-15,17-18,21-22,27-28H,2-7,12-13H2,1H3,(H,42,43)(H2,31,32,33)(H,34,35,41)/t14-,15-,17-,18-,21-,22-,27-,28-,53?/m1/s1
InChIKey	BXPXZPBRBOUXMG-HHPVDKTBSA-N
XLogP	2.90
TPSA	269.24 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.65
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate?

The IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate (CID 162391168) is [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate?

The canonical SMILES for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate is CCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.

What is the InChIKey of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate?

The InChIKey is BXPXZPBRBOUXMG-HHPVDKTBSA-N. The full InChI is InChI=1S/C28H35F2N9O12P2S/c1-2-3-4-5-16(40)46-13-54-53(44)48-7-15-21(18(30)27(50-15)38-10-36-19-23(31)32-8-33-24(19)38)45-12-52(42,43)47-6-14-17(29)22(51-53)28(49-14)39-11-37-20-25(39)34-9-35-26(20)41/h8-11,14-15,17-18,21-22,27-28H,2-7,12-13H2,1H3,(H,42,43)(H2,31,32,33)(H,34,35,41)/t14-,15-,17-,18-,21-,22-,27-,28-,53?/m1/s1.

What are the key properties of [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate?

[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate has a molecular weight of 821.65 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate is sourced from PubChem (CID 162391168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).