CID 163906501

C79H86B2F4N30O32P8S6 — CID 163906501

IUPAC—

SMILESCc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5c(N)ncnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5cncnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cccnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.[B]P1(=O)OCCn2c(nc3cncnc32)COP([B])(=O)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(=O)[nH]c(C)nc21

InChIInChI=1S/C20H23FN8O8P2S2.2C20H22FN7O8P2S2.C19H19B2FN8O8P2/c1-9-26-18-14(19(30)27-9)25-8-29(18)20-15-13(21)12(36-20)6-35-38(31,40)33-3-2-28-10(5-34-39(32,41)37-15)4-11-16(22)23-7-24-17(11)28;1-10-25-18-15(19(29)26-10)24-9-28(18)20-16-14(21)13(35-20)7-34-37(30,39)32-3-2-27-12(6-33-38(31,40)36-16)4-11-5-22-8-23-17(11)27;1-10-24-18-15(19(29)25-10)23-9-28(18)20-16-14(21)12(35-20)7-33-37(30,39)32-6-5-27-13(8-34-38(31,40)36-16)26-11-3-2-4-22-17(11)27;1-9-26-17-14(18(31)27-9)25-8-30(17)19-15-13(22)11(37-19)5-35-39(20,32)34-3-2-29-12(6-36-40(21,33)38-15)28-10-4-23-7-24-16(10)29/h4,7-8,12-13,15,20H,2-3,5-6H2,1H3,(H,31,40)(H,32,41)(H2,22,23,24)(H,26,27,30);4-5,8-9,13-14,16,20H,2-3,6-7H2,1H3,(H,30,39)(H,31,40)(H,25,26,29);2-4,9,12,14,16,20H,5-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29);4,7-8,11,13,15,19H,2-3,5-6H2,1H3,(H,26,27,31)/t12-,13-,15-,20-,38?,39?;13-,14-,16-,20-,37?,38?;12-,14-,16-,20-,37?,38?;11-,13-,15-,19-,39?,40?/m1111/s1

InChIKeyGWFVSVKCTJHWLE-IERYSNRESA-N

MW2505.54 g/mol

LogP5.88

Rot. Bonds4

About CID 163906501

CID 163906501 (PubChem CID 163906501) has the molecular formula C79H86B2F4N30O32P8S6 and a molecular weight of 2505.54 g/mol.

Molecular Properties

Compound Name	CID 163906501
PubChem CID	163906501
Molecular Formula	C79H86B2F4N30O32P8S6
Molecular Weight	2505.54 g/mol
Exact Mass	2504.24
IUPAC Name	—
SMILES	Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5c(N)ncnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5cncnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cccnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.[B]P1(=O)OCCn2c(nc3cncnc32)COP([B])(=O)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(=O)[nH]c(C)nc21
InChI	InChI=1S/C20H23FN8O8P2S2.2C20H22FN7O8P2S2.C19H19B2FN8O8P2/c1-9-26-18-14(19(30)27-9)25-8-29(18)20-15-13(21)12(36-20)6-35-38(31,40)33-3-2-28-10(5-34-39(32,41)37-15)4-11-16(22)23-7-24-17(11)28;1-10-25-18-15(19(29)26-10)24-9-28(18)20-16-14(21)13(35-20)7-34-37(30,39)32-3-2-27-12(6-33-38(31,40)36-16)4-11-5-22-8-23-17(11)27;1-10-24-18-15(19(29)25-10)23-9-28(18)20-16-14(21)12(35-20)7-33-37(30,39)32-6-5-27-13(8-34-38(31,40)36-16)26-11-3-2-4-22-17(11)27;1-9-26-17-14(18(31)27-9)25-8-30(17)19-15-13(22)11(37-19)5-35-39(20,32)34-3-2-29-12(6-36-40(21,33)38-15)28-10-4-23-7-24-16(10)29/h4,7-8,12-13,15,20H,2-3,5-6H2,1H3,(H,31,40)(H,32,41)(H2,22,23,24)(H,26,27,30);4-5,8-9,13-14,16,20H,2-3,6-7H2,1H3,(H,30,39)(H,31,40)(H,25,26,29);2-4,9,12,14,16,20H,5-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29);4,7-8,11,13,15,19H,2-3,5-6H2,1H3,(H,26,27,31)/t12-,13-,15-,20-,38?,39?;13-,14-,16-,20-,37?,38?;12-,14-,16-,20-,37?,38?;11-,13-,15-,19-,39?,40?/m1111/s1
InChIKey	GWFVSVKCTJHWLE-IERYSNRESA-N
XLogP	5.88
TPSA	752.99 Å²
H-Bond Donors	11
H-Bond Acceptors	58
Rotatable Bonds	4
Heavy Atoms	161
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163906501?

The IUPAC name of CID 163906501 (CID 163906501) is not available.

What is the SMILES notation for CID 163906501?

The canonical SMILES for CID 163906501 is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5c(N)ncnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(cc5cncnc54)COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OCCn4c(nc5cccnc54)COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.[B]P1(=O)OCCn2c(nc3cncnc32)COP([B])(=O)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of CID 163906501?

The InChIKey is GWFVSVKCTJHWLE-IERYSNRESA-N. The full InChI is InChI=1S/C20H23FN8O8P2S2.2C20H22FN7O8P2S2.C19H19B2FN8O8P2/c1-9-26-18-14(19(30)27-9)25-8-29(18)20-15-13(21)12(36-20)6-35-38(31,40)33-3-2-28-10(5-34-39(32,41)37-15)4-11-16(22)23-7-24-17(11)28;1-10-25-18-15(19(29)26-10)24-9-28(18)20-16-14(21)13(35-20)7-34-37(30,39)32-3-2-27-12(6-33-38(31,40)36-16)4-11-5-22-8-23-17(11)27;1-10-24-18-15(19(29)25-10)23-9-28(18)20-16-14(21)12(35-20)7-33-37(30,39)32-6-5-27-13(8-34-38(31,40)36-16)26-11-3-2-4-22-17(11)27;1-9-26-17-14(18(31)27-9)25-8-30(17)19-15-13(22)11(37-19)5-35-39(20,32)34-3-2-29-12(6-36-40(21,33)38-15)28-10-4-23-7-24-16(10)29/h4,7-8,12-13,15,20H,2-3,5-6H2,1H3,(H,31,40)(H,32,41)(H2,22,23,24)(H,26,27,30);4-5,8-9,13-14,16,20H,2-3,6-7H2,1H3,(H,30,39)(H,31,40)(H,25,26,29);2-4,9,12,14,16,20H,5-8H2,1H3,(H,30,39)(H,31,40)(H,24,25,29);4,7-8,11,13,15,19H,2-3,5-6H2,1H3,(H,26,27,31)/t12-,13-,15-,20-,38?,39?;13-,14-,16-,20-,37?,38?;12-,14-,16-,20-,37?,38?;11-,13-,15-,19-,39?,40?/m1111/s1.

What are the key properties of CID 163906501?

CID 163906501 has a molecular weight of 2505.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 11 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163906501 is sourced from PubChem (CID 163906501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).