2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane

C54H88CuN13O23P2+ — CID 162272365

About 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane

2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane (PubChem CID 162272365) has the molecular formula C54H88CuN13O23P2+ and a molecular weight of 1412.86 g/mol. Its IUPAC name is 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane.

Molecular Properties

• Compound Name: 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane
• PubChem CID: 162272365
• Molecular Formula: C54H88CuN13O23P2+
• Molecular Weight: 1412.86 g/mol
• Exact Mass: 1411.49
• IUPAC Name: 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane
• SMILES: C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(NCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC6)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Cu]
• InChI: InChI=1S/C53H83N13O23P2.CH4.Cu/c54-49(80)35-10-8-17-65(26-35)52-47(78)45(76)37(87-52)31-85-90(81,82)89-91(83,84)86-32-38-46(77)48(79)53(88-38)66-34-60-44-50(58-33-59-51(44)66)57-16-9-15-55-39(68)13-6-2-1-4-11-36(67)12-5-3-7-14-56-40(69)27-61-18-20-62(28-41(70)71)22-24-64(30-43(74)75)25-23-63(21-19-61)29-42(72)73;;/h8,10,17,26,33-34,37-38,45-48,52-53,76-79H,1-7,9,11-16,18-25,27-32H2,(H9-,54,55,56,57,58,59,68,69,70,71,72,73,74,75,80,81,82,83,84);1H4;/p+1/t37-,38-,45-,46-,47-,48-,52-,53-;;/m1../s1
• InChIKey: VENPQYAMAMWDEA-WRBFYADVSA-O
• XLogP: -1.98
• TPSA: 504.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.86
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane?

The IUPAC name of 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane (CID 162272365) is 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane.

What is the SMILES notation for 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane?

The canonical SMILES for 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane is C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(NCCCNC(=O)CCCCCCC(=O)CCCCCNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC6)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.[Cu].

What is the InChIKey of 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane?

The InChIKey is VENPQYAMAMWDEA-WRBFYADVSA-O. The full InChI is InChI=1S/C53H83N13O23P2.CH4.Cu/c54-49(80)35-10-8-17-65(26-35)52-47(78)45(76)37(87-52)31-85-90(81,82)89-91(83,84)86-32-38-46(77)48(79)53(88-38)66-34-60-44-50(58-33-59-51(44)66)57-16-9-15-55-39(68)13-6-2-1-4-11-36(67)12-5-3-7-14-56-40(69)27-61-18-20-62(28-41(70)71)22-24-64(30-43(74)75)25-23-63(21-19-61)29-42(72)73;;/h8,10,17,26,33-34,37-38,45-48,52-53,76-79H,1-7,9,11-16,18-25,27-32H2,(H9-,54,55,56,57,58,59,68,69,70,71,72,73,74,75,80,81,82,83,84);1H4;/p+1/t37-,38-,45-,46-,47-,48-,52-,53-;;/m1../s1.

What are the key properties of 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane?

2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane has a molecular weight of 1412.86 g/mol, XLogP of -1.98, 37 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[13-[3-[[9-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]propylamino]-6,13-dioxotridecyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;copper;methane is sourced from PubChem (CID 162272365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).