[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid

C56H74N22O41P6 — CID 102401276

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid (PubChem CID 102401276) has the molecular formula C56H74N22O41P6 and a molecular weight of 1897.17 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid
• PubChem CID: 102401276
• Molecular Formula: C56H74N22O41P6
• Molecular Weight: 1897.17 g/mol
• Exact Mass: 1896.28
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)[C@@]3(O)[C@@H](COP(=O)(O)[C@@]4(O)[C@@H](COP(=O)(O)O)O[C@@H](n5cnc6c(N)ncnc65)[C@@H]4O)O[C@@H](n4ccc(N)nc4=O)[C@@H]3O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C56H74N22O41P6/c57-25-1-5-73(51(86)69-25)46-33(81)36(20(112-46)10-105-120(92,93)55(90)23(115-49(39(55)84)76-8-4-28(60)72-54(76)89)13-106-121(94,95)56(91)24(14-107-122(96,97)98)116-50(40(56)85)78-18-68-30-42(62)64-16-66-44(30)78)117-124(101,102)109-12-22-38(35(83)48(114-22)75-7-3-27(59)71-53(75)88)119-125(103,104)110-11-21-37(34(82)47(113-21)74-6-2-26(58)70-52(74)87)118-123(99,100)108-9-19-31(79)32(80)45(111-19)77-17-67-29-41(61)63-15-65-43(29)77/h1-8,15-24,31-40,45-50,79-85,90-91H,9-14H2,(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H,103,104)(H2,57,69,86)(H2,58,70,87)(H2,59,71,88)(H2,60,72,89)(H2,61,63,65)(H2,62,64,66)(H2,96,97,98)/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,45-,46-,47-,48-,49-,50-,55+,56+/m1/s1
• InChIKey: PFDPQBJUWWEJHJ-IAYWNATGSA-N
• XLogP: -9.51
• TPSA: 947.43 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 56
• Rotatable Bonds: 32
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.17
LogP ≤ 5	-9.51
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid (CID 102401276) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)[C@@]3(O)[C@@H](COP(=O)(O)[C@@]4(O)[C@@H](COP(=O)(O)O)O[C@@H](n5cnc6c(N)ncnc65)[C@@H]4O)O[C@@H](n4ccc(N)nc4=O)[C@@H]3O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid?

The InChIKey is PFDPQBJUWWEJHJ-IAYWNATGSA-N. The full InChI is InChI=1S/C56H74N22O41P6/c57-25-1-5-73(51(86)69-25)46-33(81)36(20(112-46)10-105-120(92,93)55(90)23(115-49(39(55)84)76-8-4-28(60)72-54(76)89)13-106-121(94,95)56(91)24(14-107-122(96,97)98)116-50(40(56)85)78-18-68-30-42(62)64-16-66-44(30)78)117-124(101,102)109-12-22-38(35(83)48(114-22)75-7-3-27(59)71-53(75)88)119-125(103,104)110-11-21-37(34(82)47(113-21)74-6-2-26(58)70-52(74)87)118-123(99,100)108-9-19-31(79)32(80)45(111-19)77-17-67-29-41(61)63-15-65-43(29)77/h1-8,15-24,31-40,45-50,79-85,90-91H,9-14H2,(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H,103,104)(H2,57,69,86)(H2,58,70,87)(H2,59,71,88)(H2,60,72,89)(H2,61,63,65)(H2,62,64,66)(H2,96,97,98)/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,45-,46-,47-,48-,49-,50-,55+,56+/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid?

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid has a molecular weight of 1897.17 g/mol, XLogP of -9.51, 32 rotatable bonds, 22 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-(phosphonooxymethyl)oxolan-3-yl]phosphinic acid is sourced from PubChem (CID 102401276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).