[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium

C49H55N7O22P3+ — CID 11309321

IUPAC[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3cc(C(=O)NCc4ccc([N+](=O)[O-])c(C(C)OC(=O)NC/C=C/c5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)[nH]c5=O)c4)ccc3C(=O)O)c2cc1C
InChIInChI=1S/C49H54N7O22P3/c1-6-50-36-19-40-34(15-25(36)3)44(35-16-26(4)37(51-7-2)20-41(35)75-40)33-18-29(11-12-31(33)47(60)61)45(58)53-22-28-10-13-38(56(64)65)32(17-28)27(5)74-49(63)52-14-8-9-30-23-55(48(62)54-46(30)59)43-21-39(57)42(76-43)24-73-80(69,70)78-81(71,72)77-79(66,67)68/h8-13,15-20,23,27,39,42-43,50,57H,6-7,14,21-22,24H2,1-5H3,(H,52,63)(H,53,58)(H,60,61)(H,69,70)(H,71,72)(H,54,59,62)(H2,66,67,68)/p+1/b9-8+,51-37+/t27?,39-,42+,43+/m0/s1
InChIKeyHWNJIPUNLPALSF-XGORPFNZSA-O
MW1186.93 g/mol
LogP4.13
Rot. Bonds22

About [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium

[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 11309321) has the molecular formula C49H55N7O22P3+ and a molecular weight of 1186.93 g/mol. Its IUPAC name is [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
PubChem CID11309321
Molecular FormulaC49H55N7O22P3+
Molecular Weight1186.93 g/mol
Exact Mass1186.26
IUPAC Name[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3cc(C(=O)NCc4ccc([N+](=O)[O-])c(C(C)OC(=O)NC/C=C/c5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)[nH]c5=O)c4)ccc3C(=O)O)c2cc1C
InChIInChI=1S/C49H54N7O22P3/c1-6-50-36-19-40-34(15-25(36)3)44(35-16-26(4)37(51-7-2)20-41(35)75-40)33-18-29(11-12-31(33)47(60)61)45(58)53-22-28-10-13-38(56(64)65)32(17-28)27(5)74-49(63)52-14-8-9-30-23-55(48(62)54-46(30)59)43-21-39(57)42(76-43)24-73-80(69,70)78-81(71,72)77-79(66,67)68/h8-13,15-20,23,27,39,42-43,50,57H,6-7,14,21-22,24H2,1-5H3,(H,52,63)(H,53,58)(H,60,61)(H,69,70)(H,71,72)(H,54,59,62)(H2,66,67,68)/p+1/b9-8+,51-37+/t27?,39-,42+,43+/m0/s1
InChIKeyHWNJIPUNLPALSF-XGORPFNZSA-O
XLogP4.13
TPSA431.15 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.93
LogP ≤ 54.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium (CID 11309321) is [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3cc(C(=O)NCc4ccc([N+](=O)[O-])c(C(C)OC(=O)NC/C=C/c5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)[nH]c5=O)c4)ccc3C(=O)O)c2cc1C.
What is the InChIKey of [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is HWNJIPUNLPALSF-XGORPFNZSA-O. The full InChI is InChI=1S/C49H54N7O22P3/c1-6-50-36-19-40-34(15-25(36)3)44(35-16-26(4)37(51-7-2)20-41(35)75-40)33-18-29(11-12-31(33)47(60)61)45(58)53-22-28-10-13-38(56(64)65)32(17-28)27(5)74-49(63)52-14-8-9-30-23-55(48(62)54-46(30)59)43-21-39(57)42(76-43)24-73-80(69,70)78-81(71,72)77-79(66,67)68/h8-13,15-20,23,27,39,42-43,50,57H,6-7,14,21-22,24H2,1-5H3,(H,52,63)(H,53,58)(H,60,61)(H,69,70)(H,71,72)(H,54,59,62)(H2,66,67,68)/p+1/b9-8+,51-37+/t27?,39-,42+,43+/m0/s1.
What are the key properties of [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium?
[9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 1186.93 g/mol, XLogP of 4.13, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[[3-[1-[[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 11309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).